NIST 08031215073D 1 1.00000 -680.55866 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 6.3136 1.8352 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4850 3.1777 -0.3327 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 0.5361 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 1.9948 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 -0.3967 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 0.8802 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -2.1146 -0.1810 I 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -0.5781 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 4.6636 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 0.3923 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 2.9816 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 1.0233 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4435 -1.5731 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 5.5117 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 4.6918 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 4.7397 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 0 5 7 1 0 1 3 1 0 3 8 2 0 8 5 1 0 5 6 2 0 6 4 1 0 1 4 2 0 3 10 1 0 4 11 1 0 6 12 1 0 8 13 1 0 9 14 1 0 9 15 1 0 9 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 > 35371-03-0 > B3LYP/GENECP > 2.4475 debye > -680.558657286 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.2545 1.7177 79.7511 0.5055 134.3007 0.5982 198.3557 0.7252 218.1829 0.0917 250.3268 0.1657 273.7545 0.5098 360.0817 0.9842 412.5435 0.0097 462.0307 14.3982 485.7213 14.0701 639.2662 0.1489 700.5221 0.2407 709.6650 3.5834 733.2457 2.6979 811.0425 40.6237 828.7195 2.5755 950.5384 0.2306 963.3947 0.0484 991.6590 5.4890 998.2405 52.3636 1012.5548 45.9730 1081.1818 0.9395 1111.9280 87.0735 1148.6660 2.0710 1226.0751 2.0381 1323.5090 2.3747 1339.4787 0.0303 1389.4276 2.7579 1431.6725 8.1455 1499.8423 9.3609 1514.7187 61.4385 1522.7132 41.2610 1610.6537 0.7681 1626.7806 2.1909 3065.1415 19.1391 3148.8555 8.8577 3160.9031 4.0682 3192.9115 3.9457 3214.8338 1.0021 3223.7400 5.0124 3230.1393 7.2806 > 4.02269 GHz 0.26921 GHz 0.25274 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$