NIST 07011511103D 1 1.00000 -349.54663 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 2.4139 1.9649 3.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 2.0767 4.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 0.9154 3.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 2.8726 2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 2.7322 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 1.6912 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 0.7845 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 3.1324 4.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 2.9917 6.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 1.3367 5.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 0.2084 4.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2613 3.6868 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 3.4390 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 1.5872 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.0265 1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 3.1078 4.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 4.1337 4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 3.0602 6.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 3.7781 6.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 2.0243 6.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 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 4 2 0 0 0 0 5 13 1 0 0 0 0 6 5 1 0 0 0 0 6 14 1 0 0 0 0 7 6 2 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 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M RAD 1 2 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. > 2015-07-01 > 19019-92-2 > B3LYP/6-31G* > 0.4046 debye > -349.546625557 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.1912 0.0644 109.2415 0.7733 141.8456 0.0136 215.2569 0.2748 270.9803 0.0053 313.7609 0.5714 407.9440 0.3813 412.4609 0.6828 479.6688 8.4415 603.4272 0.2322 609.3663 8.0231 627.4182 0.0818 691.5926 20.0492 763.0553 38.1319 796.4911 1.4675 833.4209 0.2128 834.8026 2.5998 892.3898 3.5576 945.0568 2.1010 957.7821 0.0280 982.9013 0.0032 997.6981 0.6449 1047.6382 2.4915 1070.0563 1.0190 1083.3279 0.9249 1099.7548 2.1930 1152.1132 3.6949 1186.9277 0.3021 1202.3061 0.0140 1256.5979 0.0920 1291.0457 0.0062 1329.7579 10.5145 1357.5265 14.9141 1367.5740 0.0369 1441.4014 1.5199 1448.7624 1.6046 1500.6857 3.6833 1503.6835 2.9956 1526.2797 6.9862 1528.8362 5.4162 1535.8185 4.0818 1599.2376 1.9769 1621.7870 0.6523 2986.6293 19.4173 3001.7421 24.1834 3048.8720 37.1548 3113.2637 37.5367 3120.8107 32.9305 3163.5271 12.4019 3175.6354 9.6866 3182.0324 0.7666 3192.7767 29.0125 3204.1295 37.1879 3211.4188 14.2975 > 4.78580 GHz 0.85086 GHz 0.72892 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$