NIST 07011506393D 1 1.00000 -432.41404 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 32 0 0 0 0 0 0 0 0999 V2000 2.5149 3.7928 2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 5.3015 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 5.6994 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 3.4863 2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 5.6475 2.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 2.0122 2.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 4.2736 3.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 1.0318 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 3.8601 4.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 0.3843 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 2.5010 5.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 3.3555 2.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 3.3150 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 5.7916 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 5.7167 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 6.7304 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 5.0776 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 4.0731 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 3.8534 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 6.2421 3.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 6.1566 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 1.6538 3.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 1.9823 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 3.5818 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 0.2275 1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 1.5475 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 4.5518 5.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -0.3134 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0868 1.1245 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -0.1824 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 1.8693 4.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 1.9805 5.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 2.5726 5.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 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. > 2015-07-01 > 693-61-8 > B3LYP/6-31G* > 0.1624 debye > -432.414040686 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.8435 0.0034 42.8707 0.0098 46.0037 0.0041 68.6995 0.0011 91.1779 0.1587 109.0584 0.0251 123.9079 0.0206 164.9206 0.3301 206.6959 1.9384 213.2342 0.0672 217.7910 0.2540 253.9743 0.7700 294.2682 0.3716 332.1394 0.2074 358.5810 0.2132 380.8649 0.8162 467.4092 0.1055 475.5667 0.2738 482.7764 0.3138 747.3657 2.5128 757.5774 1.6506 766.8528 1.8149 804.2301 2.0501 813.9115 1.0723 834.6712 0.1243 891.3184 0.9966 918.8188 2.6551 933.9968 1.2147 965.5798 1.7613 981.1692 0.3311 1010.1941 5.6652 1016.4258 25.1464 1040.2636 8.6532 1050.8236 1.8996 1078.6423 0.1763 1082.4126 1.6765 1095.0964 0.8261 1106.1639 0.7729 1114.7718 1.0466 1137.9589 0.6880 1181.0711 0.3423 1211.5389 0.3045 1235.7085 1.5164 1269.6019 0.1631 1285.1496 3.5938 1310.0411 0.1284 1331.7796 7.0822 1337.0583 0.8913 1343.6082 0.9550 1349.6718 2.3120 1355.4372 1.5923 1390.3363 6.6483 1397.7590 0.1380 1402.4116 3.9038 1404.4708 6.6738 1407.9201 0.3354 1428.4401 8.9041 1442.3173 1.1174 1442.7367 4.1431 1504.0127 5.5189 1509.5977 6.2992 1511.2471 0.8264 1514.4346 4.8549 1517.1374 0.7962 1518.9258 0.9264 1522.0137 1.3727 1523.1844 7.1529 1530.5969 5.0350 1537.6127 3.6524 1540.7824 2.0544 1755.3570 1.0809 3001.9398 29.4157 3008.2864 4.9781 3013.7679 34.1323 3018.3623 17.6363 3021.4086 31.6507 3025.1423 19.7538 3028.6670 36.8085 3033.6624 14.6162 3043.3067 12.5105 3045.2770 20.3068 3047.9292 56.7451 3053.5573 49.2301 3058.0674 48.0769 3061.3383 60.8088 3064.8737 76.4943 3073.6019 27.4538 3094.6564 50.5456 3104.4484 56.3845 3111.2980 6.5805 3121.1046 16.9069 3127.8247 46.8135 3136.3268 53.0178 > 1.12196 GHz 0.52085 GHz 0.40709 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$