NIST 07011510103D 1 1.00000 -348.96806 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 2.9812 1.4558 3.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 1.2814 4.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 1.3908 6.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 1.7440 3.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 1.3517 2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 1.8542 5.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 1.6778 6.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 1.0865 2.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 0.9966 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 1.0577 4.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 1.2515 7.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 1.8830 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 1.5131 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 2.0778 5.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 1.7626 7.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 0.9194 2.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 1.7301 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 0.0080 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 1.1739 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 1 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 4 2 0 0 0 0 6 14 1 0 0 0 0 7 6 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 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. > 2015-07-01 > 873-66-5 > B3LYP/6-31G* > 0.4130 debye > -348.968059135 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.1383 0.0557 126.1785 1.0222 154.4638 0.4078 199.4566 0.6299 291.0640 0.0801 350.9214 0.8017 412.6404 0.1783 414.3094 0.0095 512.0002 2.2038 625.9766 4.5636 635.2746 0.0055 703.7276 12.8626 753.3159 44.1281 833.8791 1.0689 838.1063 1.0047 853.8774 0.0581 922.3888 1.1924 961.3714 0.0447 966.6774 14.8529 989.0601 1.4195 1015.2379 26.1132 1015.8246 0.0978 1060.7408 0.8246 1075.1916 0.0008 1107.7927 1.9948 1135.3284 1.9836 1192.7631 0.0974 1217.5121 0.1791 1244.5912 0.5435 1324.1044 2.9915 1348.7027 0.4718 1371.0245 0.1228 1382.2710 1.6216 1441.9360 4.3720 1496.9485 7.4401 1507.8424 5.9310 1522.4462 5.3140 1547.3936 11.7321 1635.7495 1.4086 1662.7851 6.7409 1734.4461 5.2701 3027.7409 49.7566 3071.3970 26.1151 3116.3620 13.1461 3137.5612 14.6478 3156.2086 32.1024 3175.3192 10.3459 3182.2766 0.4029 3192.3500 17.8194 3201.2453 42.8646 3209.8765 20.0740 > 5.02691 GHz 0.85852 GHz 0.73662 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$