NIST 07311500113D 1 1.00000 -1631.50355 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 96 96 0 0 0 0 0 0 0 0999 V2000 9.2165 -1.2186 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7783 -2.2134 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9109 0.1176 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1521 0.4465 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6826 -0.5475 2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0068 -1.8966 1.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 -0.1680 3.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6733 -3.0554 2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3826 -3.3919 3.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5540 -3.7415 3.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 -2.7607 2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 -3.6838 2.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -3.0649 1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -3.9187 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -3.2718 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 -4.0632 1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 -3.3939 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4799 -4.1386 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -3.4591 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0069 -4.1762 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 -3.4946 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5318 -4.1983 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7022 -3.5101 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 0.9253 3.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -0.7598 4.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 1.2896 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 1.2845 2.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9182 1.6703 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 1.5345 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 1.8792 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 1.6323 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 1.9527 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 1.6362 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 1.9452 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 1.5947 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 1.9014 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3677 1.5402 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3718 1.8527 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8120 -1.4863 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0459 -3.2509 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2723 0.9020 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9454 1.4883 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 -1.8042 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5501 -2.5666 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 -4.6452 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 -3.8892 3.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -2.0762 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0474 -2.8849 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -4.9107 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -4.0903 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -2.2605 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -3.1353 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -5.0779 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -4.1879 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -2.3666 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -3.2966 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 -5.1689 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -4.2243 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -2.4220 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4682 -3.3900 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 -5.2154 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 -4.2371 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2631 -2.4519 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9864 -3.4420 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4576 -5.2404 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7356 -4.2472 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6477 -4.0322 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8204 -2.4747 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5460 -3.4815 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 2.2893 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 0.5965 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 0.2811 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 1.9671 3.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 2.7020 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 1.0331 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 0.5018 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 2.1733 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.9309 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 1.2814 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 0.5791 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 2.2268 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 3.0150 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 1.3847 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 0.5726 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 2.2000 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 3.0123 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1788 1.3944 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9701 0.5263 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1969 2.1417 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8704 2.9707 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6354 1.3585 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4202 0.4708 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6543 2.0803 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3930 1.5835 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3676 2.9211 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1318 1.2995 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 39 1 0 0 0 0 2 6 2 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 3 1 0 0 0 0 4 42 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 8 1 0 0 0 0 6 5 1 0 0 0 0 7 24 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 22 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 23 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 31 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 32 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 33 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 34 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 34 35 1 0 0 0 0 34 86 1 0 0 0 0 34 87 1 0 0 0 0 35 36 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 37 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 37 38 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-31 > 119-06-2 > B3LYP/6-31G* > 8.0241 debye > -1631.50355383 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.6262 0.4274 10.8110 0.3190 15.2688 0.1702 16.8687 0.6184 22.9763 0.2731 23.6317 0.2614 28.0115 0.5804 30.8869 0.0894 36.9991 0.0115 38.9728 0.6916 45.5444 0.1597 50.7221 0.2048 54.2598 0.0824 58.6341 0.8541 63.9810 0.0367 69.3608 0.1384 76.3468 0.6284 81.8118 1.3045 86.6437 0.1822 89.4084 0.1894 98.7434 0.2212 101.4826 0.2819 114.5128 0.7141 119.6652 0.0232 121.8203 1.0595 122.1838 0.0858 129.4877 0.3128 130.3133 0.7945 138.5747 0.5709 139.9844 0.0700 147.2126 0.5457 149.6801 0.1191 151.0352 0.1039 152.6968 0.5422 165.6538 0.7203 169.9537 0.0811 170.8936 0.3720 172.5507 0.1386 175.9842 0.2900 190.5059 0.1766 206.8559 2.8884 215.8093 0.6261 240.6936 0.8900 248.8457 0.0015 258.5740 0.0008 264.2784 1.2162 270.3290 1.3328 285.8281 0.9405 308.0487 1.1863 321.6507 0.9401 340.3989 3.3079 360.4637 1.3761 375.0321 1.3038 402.1188 8.3898 414.1716 0.8460 421.2043 0.3241 430.7881 0.5530 437.8190 0.4297 468.0325 4.7431 477.7133 2.1001 501.6676 0.0604 502.1690 0.7775 515.0807 1.1319 518.8323 1.1566 573.4481 0.7806 612.0294 1.8039 644.3614 20.3797 647.2077 15.1846 696.8413 1.7351 737.1997 1.7063 737.8548 4.2701 738.3285 37.6904 738.9680 2.7330 739.7193 2.7341 740.6620 3.6676 741.4413 15.2506 741.9644 2.4545 749.1648 0.4499 750.8016 0.0698 765.9179 1.2610 768.9987 1.0249 789.8852 0.8577 794.6549 7.2723 798.9736 1.5571 799.7531 16.6794 808.7584 8.2666 831.9380 0.5897 834.3972 0.2296 877.8742 0.1249 882.2424 0.2160 904.1627 1.0279 905.0279 2.0264 906.3621 0.1076 928.6539 1.0237 932.5325 0.2892 970.8567 2.7773 979.1816 1.9832 983.6326 0.1851 988.0179 0.4912 989.3257 0.1934 994.8555 4.6756 996.0218 3.3318 999.6117 0.4623 1012.7475 19.5291 1017.3218 5.5522 1020.3536 0.5688 1028.4169 17.6395 1030.6389 4.9283 1031.4845 1.4701 1037.7279 2.5559 1044.6606 16.6629 1050.8870 2.1807 1055.2591 5.1541 1064.4933 1.9715 1065.6734 1.7479 1067.6922 1.8014 1067.9263 0.3096 1069.4766 0.2567 1071.9876 0.2903 1072.7032 0.2049 1073.9851 0.2470 1074.3086 2.1869 1075.0448 2.5528 1076.5217 2.7403 1078.2993 12.5265 1081.4351 3.8478 1100.4918 61.0196 1115.4994 0.7961 1121.1161 4.5980 1148.1209 324.6958 1151.6789 6.6201 1152.9535 26.4702 1159.3983 25.6463 1200.6899 0.3735 1204.0772 3.6887 1208.5603 4.6858 1223.1642 0.5953 1224.8798 0.6291 1233.0949 2.8247 1234.9334 1.0873 1244.6474 11.9863 1246.1303 4.8364 1262.8182 3.2148 1264.4378 10.0847 1267.1394 65.1530 1272.3503 20.9133 1280.5822 95.1154 1291.3323 336.7065 1293.4171 30.2874 1295.3389 35.4090 1300.5789 10.4393 1303.2569 126.7973 1313.9515 155.0131 1323.2798 9.8318 1323.5369 8.1631 1324.2550 6.5356 1326.3155 2.4808 1335.7186 1.6282 1337.0364 0.6960 1340.4454 0.8421 1341.2102 9.5247 1341.8450 0.5279 1343.3293 0.8020 1346.9436 1.8737 1347.7087 16.3832 1349.4889 1.4793 1351.3515 1.0809 1352.9489 2.0958 1353.9013 3.1280 1354.9037 0.0305 1356.3275 0.0653 1357.2432 0.1332 1358.3380 0.5545 1359.4006 0.1380 1381.5938 2.0744 1382.9551 0.1240 1402.6467 0.8591 1407.1202 0.8766 1418.6181 0.4062 1420.9072 0.0236 1423.3695 0.2817 1424.8275 0.2164 1425.6850 0.5172 1426.9508 0.0727 1427.6103 0.3104 1428.0819 0.2126 1438.9622 6.8149 1441.1128 1.7075 1441.5598 0.1857 1445.1158 8.4833 1486.2408 2.8102 1511.0729 0.0993 1511.1768 0.0188 1512.5644 0.0246 1512.7347 0.0040 1513.0302 0.1365 1513.5672 0.0917 1514.9276 0.7524 1515.3291 0.2616 1515.5822 0.1353 1517.3960 0.6871 1518.6357 0.7841 1519.2386 0.3493 1521.3267 0.9487 1522.9029 1.0280 1524.7858 8.3518 1526.6541 5.7337 1527.5797 0.8533 1529.5267 6.0590 1530.9133 5.1158 1531.5623 0.4589 1532.5817 0.3073 1536.6348 1.4351 1537.4145 0.6348 1541.0919 0.7537 1541.5778 0.4842 1544.1609 0.6691 1544.5868 2.3251 1545.6365 7.2449 1547.8572 1.8051 1625.6548 8.3590 1653.1897 6.0859 1812.9987 236.5257 1830.4322 364.6129 3006.4773 0.0450 3007.7836 0.0732 3008.0548 0.3977 3009.2691 0.6853 3009.6254 1.0684 3011.0695 1.5290 3011.6224 0.2869 3012.0002 1.6683 3013.4348 1.4386 3013.4815 13.6088 3013.9722 10.8531 3014.9070 0.6345 3017.1792 2.5832 3018.5809 2.0738 3021.9238 0.6745 3023.7445 16.4727 3025.7209 8.0371 3027.6643 229.9457 3027.9579 53.0767 3029.2639 91.8567 3030.4162 44.6230 3030.7557 29.8203 3030.9420 72.8636 3031.5623 14.3071 3032.6898 12.6336 3033.9776 9.5092 3035.8370 1.7004 3037.6873 1.1423 3038.5013 2.2326 3040.7748 33.9242 3041.1866 52.1666 3041.4807 0.6321 3044.8766 17.6330 3047.2901 5.8984 3048.9681 0.6137 3049.1077 2.5754 3056.6215 56.3365 3056.9987 4.6629 3057.6796 2.0759 3060.8339 45.8103 3065.0507 12.9780 3065.8137 3.8633 3072.0740 7.2524 3072.8331 0.9562 3077.3150 465.5801 3077.8517 64.3998 3086.5615 5.1845 3088.5596 50.4023 3105.0503 89.6767 3105.4847 56.1773 3110.7534 71.9098 3110.8018 18.5857 3110.8821 72.7425 3119.4027 52.2539 3194.2990 0.6178 3206.0378 9.7927 3216.1521 11.7609 3221.7861 10.4105 > 0.14008 GHz 0.02452 GHz 0.02179 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$