NIST 07251215383D 1 1.00000 -272.70227 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 19 0 0 1 0 0 0 0 0999 V2000 -1.0682 0.2384 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 1.1429 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 1.2808 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 0.2882 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -1.1743 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -1.1745 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -0.8090 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 0.5992 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 1.9615 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 0.8976 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 2.1779 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 0.4990 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -1.5544 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 -1.8202 -1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -1.8450 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -0.7305 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -1.2002 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 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. > 2012-07-25 > 187-26-8 > B3LYP/6-31G* > 0.0344 debye > -272.702268967 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 206.1757 0.0604 303.6638 0.0394 394.4064 0.8079 438.2385 0.4491 646.8059 0.0003 683.1770 4.5638 754.2339 6.9019 807.0427 11.3424 827.0900 8.4454 849.6355 0.8529 865.8138 0.1422 898.2720 1.8178 932.6895 0.2606 955.7941 0.3122 1008.3536 0.2438 1018.2045 7.4119 1070.1120 0.7878 1074.5343 8.5004 1082.9959 0.1146 1095.0476 2.3128 1108.9751 1.9689 1124.0636 1.0533 1133.2100 0.2928 1145.4814 0.0303 1204.6789 0.8356 1213.6058 0.0298 1246.5073 0.9720 1317.8050 0.4833 1330.0729 0.5932 1388.9902 1.9382 1394.3876 3.7675 1408.1632 0.8826 1506.2069 0.0008 1516.7242 5.9993 1531.5843 0.1151 3034.5198 60.8969 3065.0076 29.8997 3133.8625 29.8290 3134.5858 9.0347 3154.0937 10.4380 3159.5475 37.5461 3177.7458 35.8579 3179.7760 2.3295 3216.3660 14.6063 3217.1154 27.4972 > 5.07212 GHz 2.89083 GHz 2.30078 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$