NIST 06301522083D 1 1.00000 -1509.33098 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 76 75 0 0 0 0 0 0 0 0999 V2000 2.2693 10.3954 4.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 8.8489 3.5774 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3115 3.9789 -8.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2219 3.7660 -7.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 5.0360 -6.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 9.3866 0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 9.2923 2.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 8.0993 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0414 9.6493 1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 8.4921 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 8.9331 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 7.7985 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 8.2332 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 7.1025 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1191 7.5365 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0344 6.4084 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4935 6.8417 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4090 5.7159 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8646 6.1568 -1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 8.2797 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9909 7.0039 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 7.1885 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 5.9140 -3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4839 6.1077 -4.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 4.8354 -5.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 8.0568 3.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 8.3366 4.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 10.1444 5.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3996 11.0551 4.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 10.8604 3.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5220 3.0553 -8.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0121 4.7416 -9.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2494 4.3133 -7.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 2.9735 -6.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 3.3986 -7.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 5.8296 -7.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8115 5.4028 -5.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 10.2022 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 9.6948 1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 7.3061 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 7.7871 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 10.0667 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 10.4580 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 8.0788 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 7.6946 2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 9.3436 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 9.7569 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 7.3921 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2554 6.9725 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 8.6361 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 9.0640 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 6.7031 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6236 6.2696 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5105 7.9326 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1560 8.3723 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6454 6.0150 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9948 5.5710 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8843 7.2317 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5340 7.6816 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0202 5.3284 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3677 4.8759 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4913 5.3322 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2932 6.5144 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9417 6.9745 -2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 9.0855 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 8.6148 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 6.2009 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 6.6630 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 7.9874 -3.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 7.5412 -2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 5.1163 -2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4713 5.5579 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 6.9029 -5.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 6.4701 -4.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 4.0408 -4.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 4.4709 -5.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 26 2 0 2 27 2 0 3 4 1 0 4 5 1 0 5 25 1 0 6 7 1 0 6 8 1 0 7 9 1 0 8 20 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 1 28 1 0 1 29 1 0 1 30 1 0 3 31 1 0 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 5 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 8 40 1 0 8 41 1 0 9 42 1 0 9 43 1 0 10 44 1 0 10 45 1 0 11 46 1 0 11 47 1 0 12 48 1 0 12 49 1 0 13 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 19 64 1 0 20 65 1 0 20 66 1 0 21 67 1 0 21 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 23 72 1 0 24 73 1 0 24 74 1 0 25 75 1 0 25 76 1 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. > 2015-06-30 > U308437 > B3LYP/6-31G* > 4.2162 debye > -1509.33097535 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.5434 0.0451 15.1079 0.2200 17.2779 0.9885 23.0342 1.1424 27.0383 0.8011 32.8180 0.4715 34.7851 2.3858 38.8870 0.5643 43.6752 0.9597 49.7907 0.1156 60.0967 0.1481 69.9268 0.3628 77.8804 0.1459 83.2324 0.0552 86.0228 0.0928 97.8183 0.8034 101.4576 0.0929 110.0776 0.1802 123.0782 0.0761 125.5778 0.0680 138.1966 0.5516 141.4648 0.0256 146.0858 0.0021 151.5444 0.0007 163.3114 0.0037 164.7546 0.0204 169.5254 0.0096 171.5450 0.0642 174.7487 0.0535 177.5867 0.9839 217.0333 0.0004 244.3308 0.1694 248.5402 0.0013 252.2354 0.0010 259.8366 1.8923 268.4773 0.0111 279.1142 0.5866 293.9146 0.0076 326.3557 0.7149 338.2759 0.0036 355.5445 2.3937 381.3398 0.0965 386.2614 0.5760 414.3513 0.2231 431.3916 1.2357 479.7994 12.8719 481.0707 2.3110 486.8908 29.9918 496.0100 26.4803 499.7838 0.7084 517.5408 12.4822 566.0411 0.0422 690.5699 8.6149 738.4893 4.2431 739.3593 1.9504 740.7737 2.8658 741.1528 3.1824 742.9168 5.4441 744.5757 18.3446 754.2640 26.7163 755.5624 8.6434 770.7467 100.2619 782.2134 1.4401 789.5338 14.8943 825.1721 0.1875 828.9246 0.5485 882.7824 3.2748 883.6679 10.2271 904.5319 1.7471 904.6789 1.8679 939.1324 33.2740 946.4794 0.7474 976.5562 61.3399 986.6662 0.1711 989.6882 49.8055 992.7951 0.1887 994.0263 5.2992 998.1175 0.0916 1008.2284 7.0092 1009.6572 2.0381 1025.7972 13.6527 1029.5135 0.4376 1033.2071 2.5874 1041.0252 0.0139 1049.6736 18.4130 1056.1592 0.0811 1059.1621 3.5129 1062.5962 1.1492 1069.8300 12.2238 1070.7834 0.0542 1071.9148 0.2771 1074.7208 0.0651 1074.9108 0.1170 1076.1673 0.0456 1076.7290 1.7751 1102.4915 0.3433 1103.5198 11.6907 1126.2806 127.5195 1139.0840 49.2679 1151.2660 1.0873 1151.5062 1.0778 1219.7398 7.3568 1221.0849 7.3237 1233.6923 14.4835 1237.4368 10.6624 1240.7223 4.3141 1241.5909 0.5575 1260.6462 2.4573 1267.3619 8.6299 1275.5851 3.5364 1276.3427 0.7410 1290.3135 0.0457 1298.7747 5.4574 1309.6756 0.0421 1312.1422 0.7855 1317.5448 7.9947 1325.7771 5.1441 1335.0729 133.1418 1340.1807 19.6058 1341.0612 0.2538 1343.1491 9.8826 1344.3287 42.4005 1345.3357 4.1939 1347.3540 1.2628 1348.6589 13.8385 1348.8426 6.8266 1354.5462 2.0043 1355.4308 3.9487 1355.7025 2.0216 1356.3580 0.4196 1362.7947 31.6772 1371.9284 8.3437 1379.2910 1.5006 1380.4026 0.6087 1396.1465 7.2485 1405.4842 0.5660 1408.0251 0.3683 1421.6752 11.4627 1423.5103 1.1454 1425.6428 5.9402 1426.4253 1.4295 1427.7516 4.4301 1428.1728 8.0346 1428.3844 4.7448 1439.8680 14.8959 1441.1301 1.0621 1441.6462 1.0313 1483.4752 2.2198 1490.1658 1.4170 1500.0555 1.4086 1509.8341 4.5022 1512.7538 0.0242 1513.3227 0.2471 1514.0352 0.0375 1514.4761 0.1937 1515.4028 0.2544 1516.6828 0.1991 1517.0973 0.4839 1518.0993 0.2109 1518.7977 0.2200 1520.5359 0.0448 1523.9795 0.4364 1525.8933 2.0527 1529.7437 5.6042 1530.1332 5.2496 1530.4667 0.7240 1532.2243 0.1711 1536.7273 0.6488 1538.1993 3.3737 1541.8803 0.0798 1543.0312 0.0346 1545.2200 4.9973 1546.2918 6.2567 3008.1615 2.7390 3008.5095 4.0161 3009.4351 1.1198 3010.1626 1.3048 3010.5235 1.6679 3011.2022 1.3720 3013.6364 4.7010 3013.9446 0.7624 3014.2221 4.5431 3014.8493 1.2544 3019.7845 0.2250 3020.6547 0.1819 3025.4151 22.3200 3026.1433 17.5480 3028.8542 142.0808 3029.4667 192.5201 3030.5862 10.0592 3031.5592 9.9026 3032.4241 10.7570 3033.2253 9.8258 3034.7837 3.4072 3035.3713 7.5684 3035.6764 4.2934 3038.9965 1.4077 3039.5201 0.5733 3040.8283 45.2060 3041.3759 42.4633 3041.7611 53.5244 3046.8576 25.0097 3049.3527 4.2384 3050.5067 11.6964 3056.2651 44.4714 3060.2672 6.7145 3061.0249 10.0383 3069.5708 1.5897 3070.4102 1.4192 3076.9682 185.0818 3077.9041 235.8767 3081.2847 1.3653 3087.2017 7.8061 3091.2773 5.8680 3105.3125 69.6088 3106.1388 70.3826 3109.6643 30.1718 3110.3008 44.8147 3110.6780 45.9078 3114.5333 66.6385 3180.2960 1.5246 3183.1805 3.8297 > 0.10154 GHz 0.03421 GHz 0.02610 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$