NIST 06231421313D 1 1.00000 -461.29246 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 6.9354 4.2313 -0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3061 2.9783 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3748 1.8420 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 0.5391 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 2.0731 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -0.5103 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -0.2788 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -1.4092 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 1.0276 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -1.2713 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 4.1142 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 3.1432 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3423 2.7102 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 0.3404 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 3.0841 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3857 -1.5189 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 -2.3746 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -1.4333 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 1.2129 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -1.1994 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 7 8 1 0 8 10 1 0 3 4 1 0 4 6 2 0 6 7 1 0 7 9 2 0 9 5 1 0 3 5 2 0 1 11 1 0 2 12 1 0 2 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 8 17 1 0 8 18 1 0 9 19 1 0 10 20 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. > 2014-06-23 > 589-29-7 > B3LYP/6-31G* > 1.8466 debye > -461.292457486 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.9612 0.8147 58.0554 5.1794 119.6975 0.9797 158.3706 0.6315 271.9213 5.2880 273.0938 4.4369 353.3434 249.0201 354.5995 7.4405 392.3546 29.4042 421.5694 0.9714 456.7597 65.6628 539.7130 6.6682 579.1872 6.3653 651.9031 0.6020 726.8824 0.0164 749.2444 17.8473 838.5585 26.9796 843.9016 4.5687 872.9661 3.1224 955.6903 2.5368 981.5073 3.5311 998.5279 11.5367 1000.5973 41.5283 1036.8539 12.6419 1068.9587 84.0735 1080.7468 69.2613 1145.9647 0.0050 1206.4079 1.2361 1214.6019 7.1914 1216.0755 14.6782 1229.4201 6.1308 1235.7323 16.8311 1329.1497 3.3078 1333.5443 6.0284 1393.6120 5.4372 1396.5975 4.2111 1431.5197 21.8217 1431.6416 136.9147 1468.0173 26.2094 1529.3105 1.7031 1530.5641 0.0746 1560.8373 7.3962 1632.2018 0.3608 1673.5238 0.0597 2998.5313 44.8659 2999.0347 81.4733 3074.0850 7.5277 3074.3603 48.4006 3167.6064 11.8198 3184.8049 26.2722 3197.5321 1.8901 3212.3111 7.5132 3731.9408 19.8163 3732.0187 2.8591 > 3.74523 GHz 0.66152 GHz 0.57974 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$