NIST 06231404423D 1 1.00000 -235.88050 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -3.8555 1.0411 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 1.9300 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -0.0574 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 0.5943 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0098 1.6654 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5717 2.5208 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 1.3288 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 2.7336 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 1.4224 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4826 3.1143 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 3.2148 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 0.5335 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 0.7980 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1137 1.8691 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7914 -0.2701 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7677 1.1346 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -0.7513 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 -0.6509 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 1 5 1 0 2 7 1 0 2 8 1 0 3 17 1 0 3 18 1 0 6 10 1 0 6 11 1 0 9 13 1 0 9 14 1 0 12 15 1 0 12 16 1 0 1 2 1 0 2 6 1 0 6 9 1 0 9 12 1 0 12 3 1 0 1 3 1 0 M ISO 8 4 2 5 2 7 2 8 2 10 2 11 2 13 2 14 2 M ISO 4 15 2 16 2 17 2 18 2 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 > 1735-17-7 > B3LYP/6-31G* > 0.0000 debye > -235.880495022 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 236.5346 0.0194 239.4230 0.0166 383.1134 0.0000 434.2724 0.0000 435.4528 0.0000 526.1653 0.5027 802.0604 0.0000 804.7145 0.0000 809.4632 0.0000 872.1710 1.0705 873.6626 1.0535 926.5942 2.1026 929.4085 2.0941 1042.2902 0.0000 1043.4709 0.0000 1050.5669 1.4961 1084.2813 0.0000 1107.0731 0.0001 1139.2862 0.0000 1195.7592 0.0000 1300.8626 3.0192 1302.7759 2.9224 1304.7922 0.0000 1306.0430 0.0000 1364.6491 0.0000 1396.1300 0.0225 1400.2054 0.0000 1402.8781 0.0000 1404.7021 3.1510 1405.2794 3.1922 1512.8859 0.0000 1514.7476 0.0000 1519.8472 2.9186 1521.6483 2.7156 1523.9824 11.0273 1541.0770 0.0000 3016.7571 29.0130 3017.2387 29.1750 3019.6391 0.0000 3022.6880 0.0000 3022.9386 0.0000 3026.5391 71.8236 3067.2731 122.8197 3067.5596 122.6699 3069.9532 0.0008 3070.2186 0.0003 3071.1076 0.0001 3078.2587 153.3429 > 4.28273 GHz 4.28088 GHz 2.44235 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$