NIST 08031215093D 1 1.00000 -768.46397 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 -0.0067 8.7970 0.1363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 8.7735 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 10.1778 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 11.0181 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 9.9833 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 12.1972 1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 13.0534 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 8.2598 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 8.1956 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 10.7021 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1217 11.2594 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 10.4639 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 10.8424 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 13.9146 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 13.4033 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 12.5527 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 4 6 1 0 6 7 1 0 2 8 1 0 2 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 5 13 1 0 7 14 1 0 7 15 1 0 7 16 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. > 2012-08-03 > 4151-97-7 > B3LYP/6-31G* > 2.5179 debye > -768.463970023 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 74.7560 2.9557 92.2836 1.4040 114.6822 4.1670 176.2229 2.9023 216.2295 1.7902 240.4369 5.5558 349.9090 5.9067 400.0368 3.8103 442.1144 29.2840 470.4469 99.1704 537.9566 9.3609 757.6939 69.6145 861.3514 4.1146 929.1966 8.0599 991.8015 54.5797 1070.4032 26.1052 1090.5214 4.4248 1128.4070 32.6996 1164.0721 148.8546 1188.0440 13.2575 1208.8548 27.1534 1238.7699 29.8530 1280.9067 3.2975 1290.1697 46.4677 1328.0826 12.8612 1385.3412 31.5953 1417.1664 15.8292 1477.2749 21.0184 1502.1130 7.0627 1515.0840 6.7194 1515.6207 6.7360 1529.5993 11.5734 1549.3134 1.7527 2988.0726 25.6871 3004.6214 55.2035 3014.5235 49.5942 3052.8142 81.2336 3057.2612 20.7545 3115.6823 16.0554 3143.0085 28.9574 3179.2561 6.6169 3699.1790 60.3665 > 3.68969 GHz 1.03275 GHz 0.84143 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$