NIST 07011509293D 1 1.00000 -542.38672 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 4.6776 2.6331 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 2.1758 2.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1174 2.8670 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6195 1.9243 3.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 2.0181 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 1.3834 2.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 1.5375 3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4300 1.8770 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9297 1.5811 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8972 2.9905 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 3.9774 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0554 4.2643 1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2626 3.2233 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 1.3237 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 2.9820 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 2.3354 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 0.6566 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 1.0374 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 0.5837 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 2.2432 3.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0085 0.9607 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6263 2.1818 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 0.8322 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7426 1.1763 2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8106 2.6394 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9584 3.2123 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 4.8807 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 3.6642 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2342 4.6808 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3703 5.0331 2.4525 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 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 3 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 8 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 10 1 0 0 0 0 12 29 1 0 0 0 0 12 30 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 > 1551-44-6 > B3LYP/6-31G* > 1.4510 debye > -542.386719394 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.0843 0.0044 45.3058 1.0131 76.5267 0.4861 103.1523 1.8222 113.6924 0.5805 148.3306 0.9308 220.7136 4.4099 229.4223 0.0697 248.1745 0.0500 298.0873 8.2561 336.9027 3.4923 347.8681 4.3877 362.3398 2.2032 435.4851 0.2279 448.8221 0.0721 489.8300 0.9207 578.0156 1.6702 582.9849 3.3099 731.2992 9.3562 755.2411 7.4577 795.6366 1.3362 807.7095 0.3499 850.2041 2.6163 885.2554 0.7582 894.2822 0.7343 909.4186 7.0372 917.2783 1.4605 929.0089 12.1694 942.6521 0.5834 983.4763 13.8559 1035.0753 9.3379 1056.8256 12.7810 1070.7993 33.4917 1074.0021 1.6581 1096.1570 0.0019 1106.6977 1.6930 1133.0423 1.4796 1139.6653 19.8125 1190.3424 34.8595 1209.2535 442.2526 1221.7385 0.4614 1264.7708 0.0813 1290.0148 4.8549 1298.8907 1.3379 1303.1832 0.8849 1337.2832 2.2140 1342.4207 61.4237 1349.0045 0.0797 1381.9117 1.1782 1382.5882 40.5733 1397.4790 1.1822 1401.2567 6.3428 1409.5530 4.8875 1420.7446 38.8455 1438.1576 19.0154 1443.5491 1.0127 1490.7290 10.5399 1516.1858 1.2038 1517.4667 2.3682 1519.2458 3.2722 1526.2367 2.8003 1528.2838 6.1068 1530.4315 6.1230 1538.5339 4.6751 1545.5431 2.7388 1809.4679 161.8553 3021.8322 16.3237 3023.2006 28.0588 3032.6793 30.5482 3040.7243 23.2685 3043.7296 14.8036 3053.9441 26.4021 3058.2646 28.1922 3060.6950 30.7606 3062.3337 21.4842 3069.6254 3.5170 3076.6561 54.7488 3077.0743 67.4979 3081.1787 31.5006 3089.6816 0.0221 3112.9084 65.3703 3115.4896 40.0275 3118.7029 2.4808 3124.2647 40.2984 > 2.69659 GHz 0.37023 GHz 0.36258 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$