NIST 07271422083D 1 1.00000 -766.59426 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 -1.8797 -0.2186 -1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -1.4107 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 -2.1450 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -3.2855 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6239 -3.9722 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 -1.6537 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7652 -2.3318 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7807 -3.4658 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -3.9547 -1.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8906 -2.9709 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 -2.0673 -0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 0.5162 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 1.6933 -2.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 2.0432 -2.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 2.3243 -1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 3.4581 -2.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 -0.5693 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 0.4833 -1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -1.0501 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.1111 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -3.6578 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 -4.8608 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6081 -0.7763 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4530 -2.4169 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5690 -3.4625 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 0.8896 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -0.1593 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 3.8397 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 3.1590 -3.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 4.2209 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 3 4 1 0 4 5 2 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 8 7 2 0 7 6 1 0 3 6 2 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 4 21 1 0 5 22 1 0 6 23 1 0 10 24 1 0 10 25 1 0 12 26 1 0 12 27 1 0 16 28 1 0 16 29 1 0 16 30 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. > 2014-07-27 > R84007 > B3LYP/6-31G* > 1.3387 debye > -766.594257305 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.7654 1.3647 19.2009 0.0132 40.9487 0.5873 74.3408 0.0097 89.5608 0.7826 92.8300 5.6308 126.5642 2.9053 129.3901 0.5299 175.5823 7.0515 186.7698 0.4225 234.5824 0.3420 263.9947 2.5559 295.1130 0.5612 317.1818 15.3695 376.3284 9.9907 430.9009 3.5433 436.1550 3.4239 465.8023 2.1806 528.4744 3.3633 581.0237 3.4294 613.0721 1.6703 651.0015 4.0956 700.5671 3.7601 717.1427 0.6110 734.3835 1.3516 749.7450 4.0651 785.6738 9.4422 824.5242 23.8938 830.5482 10.5458 867.2787 3.1137 874.4220 13.0817 902.9253 8.2763 922.0270 0.7955 949.4113 14.1295 976.6143 39.4405 1018.5621 11.3421 1039.7447 15.4567 1070.7081 58.5021 1080.9912 64.1747 1088.5091 10.7021 1125.6597 15.6409 1151.1402 5.8688 1156.7667 14.9145 1170.2213 0.6964 1185.2250 0.9309 1207.0557 238.6333 1210.4229 4.9872 1223.9533 147.6126 1225.7960 8.7050 1287.3778 116.7055 1294.5530 209.1157 1303.3559 33.4896 1316.8492 24.3918 1337.1558 3.8741 1384.5501 62.3538 1412.7969 24.7176 1422.0649 30.2858 1448.7621 4.9324 1490.0458 54.4567 1491.1330 14.0692 1493.5240 15.2795 1512.8672 5.8072 1514.0659 2.4946 1525.4741 9.5934 1532.2303 6.6421 1542.4442 234.3853 1575.9455 0.0510 1666.2226 5.6484 1682.3190 0.2182 1827.1315 176.8653 3023.6530 144.3789 3028.8827 21.6972 3043.3606 13.7789 3063.4218 12.9864 3066.8295 26.4530 3072.3405 1.1506 3073.6759 34.6599 3109.4226 31.2011 3114.9676 58.1056 3147.3308 22.8064 3179.3204 19.8292 3188.3061 12.4928 3209.5842 5.6884 3224.6697 6.7383 > 1.63388 GHz 0.16237 GHz 0.15726 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$