NIST 07021500163D 1 1.00000 -1080.21867 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 53 0 0 0 0 0 0 0 0999 V2000 7.2176 5.3270 4.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2986 4.5047 4.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2337 3.2161 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6061 4.8830 4.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 5.0517 3.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8169 3.1743 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6132 2.0107 3.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8144 4.5044 4.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6841 5.6359 5.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 5.8740 3.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7638 1.9664 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5532 0.8031 3.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 4.8840 4.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9139 6.0138 6.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 5.4957 3.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 7.1627 4.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 0.7759 1.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 5.6423 5.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 4.7425 2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 5.8745 3.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 7.2047 6.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 8.3681 4.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 4.3646 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 5.4949 3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3226 8.4127 6.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 9.5758 4.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 4.7364 2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 9.6032 6.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 6.2846 4.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 4.0940 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 4.1016 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9498 2.0259 4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7834 3.9195 3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7704 5.9055 6.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4443 1.9582 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8405 -0.1189 3.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9615 4.5876 4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9450 6.5893 7.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0860 -0.1653 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0612 5.9335 6.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 4.4727 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 6.4596 4.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 6.2774 6.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 8.3526 3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 3.7889 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 5.7915 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 8.4211 7.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 10.4977 4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 4.4452 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0006 10.5445 6.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 3 1 0 0 0 0 7 32 1 0 0 0 0 8 4 2 0 0 0 0 8 33 1 0 0 0 0 9 14 2 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 35 1 0 0 0 0 12 7 2 0 0 0 0 12 36 1 0 0 0 0 13 8 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 17 12 1 0 0 0 0 17 39 1 0 0 0 0 18 13 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 15 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 16 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 20 2 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 22 2 0 0 0 0 26 48 1 0 0 0 0 27 24 1 0 0 0 0 27 49 1 0 0 0 0 28 26 1 0 0 0 0 28 50 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. > 2015-07-02 > 1450-63-1 > B3LYP/6-31G* > 0.0001 debye > -1080.21866682 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.2332 0.0425 27.1355 0.0424 35.6926 0.0919 37.0619 0.0000 53.9650 0.3317 57.0405 0.0000 59.8048 0.0000 62.5730 0.0419 76.8904 0.3619 89.9581 0.0000 123.0409 0.0000 195.6045 2.6082 199.5343 0.0000 221.1310 0.0000 235.3281 0.0549 250.7001 0.0661 259.6069 0.0000 297.2395 0.0000 300.9184 2.0008 390.9392 0.0000 394.3679 2.6228 416.9880 0.0000 418.3911 0.1550 421.6511 2.3781 421.9605 0.0000 456.0276 3.5734 472.8562 4.3329 480.7307 0.0000 509.0141 0.0000 585.7526 0.0000 589.8795 25.1864 625.0309 0.0000 628.6818 2.4195 633.9486 0.1867 634.0119 0.0000 642.7210 27.0074 652.1874 0.0000 664.3083 2.5090 666.3586 0.0000 711.5089 0.0001 712.1148 45.7153 717.5156 0.0001 718.2837 65.9922 736.4752 0.3479 757.7550 0.0000 784.1775 0.0000 785.4488 43.7026 789.6121 41.2184 798.3902 0.0000 859.1444 0.0000 859.6149 0.9382 865.9530 0.0000 866.0469 1.9946 916.8259 7.5104 922.9001 0.0000 925.1313 0.0000 930.8504 3.9250 940.8810 0.0000 944.9980 10.0332 957.5811 0.0000 967.5756 17.6034 971.3711 0.0000 971.7772 2.5162 974.6857 0.8874 975.0191 0.0000 994.8935 0.0000 995.1536 0.1578 996.8282 0.8044 997.2655 0.0000 1015.4756 0.0000 1015.7485 0.8862 1017.5129 3.4302 1017.5545 0.0000 1056.7772 0.0000 1057.5413 5.0504 1061.4696 8.4825 1062.4092 0.0000 1110.5456 7.5774 1111.0231 0.0000 1115.6871 0.0000 1117.6300 3.0545 1155.3667 0.0000 1178.0478 1.0009 1192.6517 0.0000 1192.7264 0.0611 1193.1796 0.1006 1193.2132 0.0000 1214.1063 0.0000 1214.4875 1.9085 1217.6619 0.0000 1219.6032 2.6209 1231.2718 0.0000 1266.3792 8.2621 1296.4101 0.0000 1324.6366 0.2244 1332.1116 0.0000 1336.7841 0.9234 1337.7862 0.0000 1365.0273 1.1161 1365.2884 0.0000 1369.6835 0.0503 1369.6970 2.4177 1389.2203 19.9004 1414.1377 0.0000 1487.1102 5.9943 1488.5140 0.0000 1490.2918 14.7937 1494.7933 0.0000 1538.1150 21.7266 1540.8865 0.0000 1543.0438 0.0000 1543.2152 26.5644 1604.1469 2.9086 1629.0117 0.0000 1630.5349 3.5994 1630.6234 0.0001 1637.2733 0.2835 1640.1959 0.0000 1656.5914 9.1868 1657.3164 0.0000 1659.0610 17.2679 1667.7068 0.0000 3180.3498 8.5406 3180.3631 0.0011 3180.4246 4.3362 3180.4686 0.0001 3187.8067 7.1182 3187.8101 0.5606 3188.6790 0.0008 3188.7388 17.7327 3197.0121 0.0000 3198.1481 47.2534 3198.7066 0.0000 3200.8566 67.5026 3202.6620 0.0001 3203.8203 67.1856 3204.1633 0.0002 3206.7564 14.4278 3209.6728 0.0000 3210.8651 14.1517 3211.1939 0.0002 3211.5889 67.9587 3214.6786 34.6686 3214.8228 0.0109 > 0.21728 GHz 0.12326 GHz 0.08303 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$