NIST 07081515123D 1 1.00000 -1053.43153 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 69 68 0 0 0 0 0 0 0 0999 V2000 120.8719 29.9071 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 122.1561 29.0682 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 121.1390 31.4133 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 121.9015 27.5626 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 119.8791 32.2949 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 123.1862 26.7243 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 118.9763 32.1147 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 122.9341 25.2190 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 117.7751 33.0626 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 124.2200 24.3830 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 116.8676 32.8854 2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 123.9628 22.8715 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 115.8866 33.8192 2.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 116.9778 32.0302 3.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 125.2290 22.0605 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 114.9624 33.7312 3.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 125.5898 21.1232 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 126.8569 20.3136 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 126.6024 18.8008 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 127.8898 17.9670 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 127.6423 16.4601 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 128.9290 15.6245 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 128.6821 14.1174 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 129.9684 13.2814 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 129.7135 11.7774 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 120.2887 29.7240 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 120.2462 29.5615 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 122.7356 29.2487 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 122.7897 29.4131 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 121.7082 31.6018 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 121.7903 31.7292 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 121.3293 27.3810 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 121.2615 27.2189 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 120.1877 33.3485 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 119.2996 32.0949 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 123.7551 26.9027 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 123.8292 27.0714 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 118.6109 31.0840 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 119.5586 32.2845 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 122.3706 25.0388 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 122.2869 24.8727 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 118.0936 34.1127 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 117.1655 32.9136 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 124.7859 24.5556 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 124.8672 24.7258 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 123.3794 22.7100 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 123.3358 22.5192 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 125.9022 22.2865 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 114.2544 34.5476 3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 114.4446 32.7682 3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 115.4843 33.8431 4.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 124.9165 20.8975 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 127.4828 20.6631 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 127.4407 20.4805 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 125.9523 18.4622 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 126.0406 18.6215 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 128.5411 18.3097 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 128.4478 18.1541 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 126.9895 16.1182 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 127.0855 16.2735 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 129.5815 15.9658 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 129.4860 15.8124 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 128.0286 13.7756 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 128.1269 13.9279 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 130.6207 13.6208 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 130.5236 13.4720 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 130.6512 11.2098 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 129.0924 11.4009 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 129.1915 11.5505 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 6 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 16 1 0 0 0 0 15 17 2 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 25 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 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. > 2015-07-08 > 56630-69-4 > B3LYP/6-31G* > 1.5319 debye > -1053.43153395 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.1859 0.0358 16.4090 0.0685 17.8134 1.5022 21.9548 0.0438 29.6554 0.0408 35.7091 0.0141 46.6798 0.0285 49.2801 0.0445 56.6990 0.0161 61.5269 0.0533 67.7138 0.0074 79.4384 0.0475 84.6571 0.0951 92.2739 0.0869 97.6442 0.3275 109.2001 0.0434 110.8788 0.0098 123.1739 0.0277 130.0447 0.2550 137.4335 0.4819 142.1347 0.0350 154.1884 0.0703 161.8252 0.0898 163.6069 0.0016 168.0307 0.0248 176.8315 6.3097 185.9808 0.1659 198.2366 0.3448 223.9492 0.1501 249.4408 0.0016 258.7628 0.9686 267.6662 3.3346 284.0472 0.2168 303.4731 1.0156 311.9621 0.2542 341.1499 19.8369 353.2931 0.2865 391.8925 1.2901 432.3808 0.7277 443.2521 0.3109 473.0866 0.1720 481.0030 0.1792 527.6008 1.7162 539.2064 0.9452 559.3871 0.1170 585.0070 3.3805 703.1541 6.2284 735.7679 6.4361 738.5551 5.0270 739.2208 2.7925 741.7996 0.0763 745.6089 1.9938 756.6081 0.7528 759.6803 1.8980 782.1543 0.5754 798.4593 1.0862 818.7911 0.2990 843.9053 1.6760 864.8821 0.5372 879.7410 1.1895 896.1590 9.0019 904.8210 1.8356 927.5949 1.0235 952.1057 0.2035 956.9299 1.4488 985.0199 0.3948 994.1895 0.3623 1001.0103 0.1257 1006.9886 1.1803 1013.9662 9.6699 1015.5951 17.7142 1017.8680 7.1368 1024.2019 2.9917 1039.5930 1.8714 1043.1371 3.5346 1050.5637 0.1397 1058.2425 0.0357 1067.4023 1.0196 1068.8934 0.8554 1073.7847 0.0929 1074.4272 1.7371 1075.1847 0.0898 1077.2160 1.3869 1085.3928 5.7715 1092.5792 2.1709 1097.3020 3.8961 1122.0286 0.5110 1130.3139 3.0717 1147.5840 1.7909 1153.9546 5.1000 1185.2254 1.2621 1196.4247 26.6436 1202.6469 87.3539 1213.3047 61.9016 1226.1251 164.6111 1229.5524 14.7039 1242.1484 6.8808 1245.3197 4.0175 1251.4013 15.5615 1267.9800 1.1380 1280.6994 0.5006 1285.9793 13.5775 1294.0136 2.5436 1305.6803 7.5084 1307.6428 44.4274 1312.6850 6.2802 1325.5086 3.4429 1329.8875 14.0141 1333.8956 1.0142 1338.5782 1.1418 1340.3596 1.0511 1340.7630 0.6329 1344.4312 4.0695 1346.0021 3.6283 1351.1829 1.6193 1352.8611 2.7511 1353.3399 0.6772 1356.1152 2.5565 1357.7070 1.0268 1363.3142 1.4740 1376.4465 1.1700 1391.4695 3.5851 1401.2687 67.8326 1404.6211 0.3541 1414.0263 1.4565 1420.2535 1.1559 1425.7089 0.2310 1427.2825 0.0541 1427.8910 0.6151 1428.4877 4.9111 1432.8355 3.6969 1440.9627 0.9751 1491.4891 5.9402 1493.4997 15.8468 1508.5800 2.6506 1509.3858 0.0133 1512.8656 1.8766 1512.9883 6.0872 1513.7218 0.1131 1513.8718 0.0424 1515.0536 0.4055 1515.5307 0.1857 1516.9132 0.7144 1517.7731 0.3902 1520.6622 0.2964 1523.8901 0.4567 1525.6493 8.8211 1529.3819 0.8644 1529.6392 5.7231 1532.2091 4.0284 1532.3838 0.7927 1538.3167 0.2962 1539.9306 0.3074 1544.5667 3.4597 1545.0738 4.2879 1753.7617 0.0002 1826.1686 180.4335 3005.6660 34.8159 3006.3790 2.3908 3010.6457 4.4734 3010.8338 0.9402 3011.4633 2.2053 3012.1464 0.9249 3013.3862 9.2987 3014.2532 5.8171 3014.4421 0.1346 3017.2000 13.2725 3019.8109 3.7926 3019.8517 0.5992 3024.6806 6.6616 3026.1082 3.3931 3028.3705 136.9866 3029.3886 186.1098 3031.3278 2.5749 3032.5247 27.3449 3034.9639 8.6914 3035.9848 1.6176 3041.3838 43.7756 3041.4987 3.9766 3043.2408 13.9462 3043.5456 5.5474 3047.1413 52.9628 3049.0338 5.8449 3052.0373 8.4242 3054.3092 5.2317 3056.6942 24.3881 3059.9638 2.3625 3065.6706 0.7342 3070.8055 21.9336 3073.3033 29.0633 3073.6995 6.7736 3076.4427 4.3799 3079.3784 153.7947 3080.6545 267.4528 3105.7361 45.7544 3106.0066 69.6134 3110.3734 46.1214 3121.5352 0.0198 3127.0751 68.7209 3146.7338 23.4408 3178.9177 20.2004 > 0.71323 GHz 0.02005 GHz 0.01963 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$