NIST 06211401553D 1 1.00000 -457.93868 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 2.7256 2.7889 3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 2.5524 3.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 1.4302 3.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 3.6882 3.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 0.0083 2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 1.8136 3.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 4.8533 3.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 3.1888 3.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 1.1161 3.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 1.8619 2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 3.2460 3.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 3.4939 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.1114 2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -0.3689 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -0.6256 3.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 7 2 0 6 9 2 0 2 3 2 0 3 6 1 0 6 8 1 0 8 4 1 0 2 4 1 0 1 10 1 0 1 11 1 0 1 12 1 0 5 13 1 0 5 14 1 0 5 15 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. > 2014-06-21 > 766-39-2 > B3LYP/6-31G* > 4.8714 debye > -457.938679285 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 69.3406 1.2092 98.8302 0.0161 122.1125 0.0038 164.0224 3.2881 250.7058 2.1300 266.2652 0.0081 270.0327 0.6238 392.0886 10.5044 436.1567 0.0000 527.4563 8.9837 644.9239 0.1116 671.1904 6.9501 672.6069 0.0855 725.6315 31.7668 755.4539 0.0006 894.2242 20.5508 951.2420 120.9527 961.0715 1.3646 1053.9512 0.3934 1075.8426 0.0045 1141.4820 17.4928 1147.6068 41.8268 1294.7655 182.1767 1344.9360 7.6203 1444.9148 11.3266 1445.8426 4.3712 1500.4660 0.7464 1501.3359 14.8739 1506.8784 11.2989 1509.9020 5.7488 1742.1562 16.2698 1853.8947 586.2546 1919.7610 80.9272 3057.8949 4.7136 3058.6780 6.2290 3111.4539 0.0972 3111.7338 9.9643 3148.3719 2.6382 3152.0224 19.2411 > 2.35010 GHz 1.70544 GHz 1.00044 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$