NIST 08031215093D 1 1.00000 -1107.25788 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 6.5283 1.2192 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 1.4975 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 0.5919 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -0.5806 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -0.8643 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 0.0351 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4385 -2.3156 -1.7624 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -3.9213 -0.8912 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4660 -4.3135 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 -5.5158 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 1.9148 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9009 2.4138 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 0.8054 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -1.2799 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9416 -0.1936 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 -4.5225 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -3.4316 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4719 -5.7564 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 -5.3090 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 -6.4013 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 1 11 1 0 2 12 1 0 3 13 1 0 4 14 1 0 6 15 1 0 9 16 1 0 9 17 1 0 10 18 1 0 10 19 1 0 10 20 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 > 4032-81-9 > B3LYP/6-31G* > 2.5224 debye > -1107.25787513 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.6546 0.8096 38.1033 0.4249 71.4247 0.5325 122.9643 1.3368 156.2933 1.0709 220.1504 0.7104 236.2774 0.0803 281.1710 1.2339 334.2088 0.4981 403.7320 2.9850 416.3115 0.0445 490.9219 5.4386 512.4533 2.3931 629.8011 0.0750 662.7631 0.6083 699.8733 5.9382 705.9881 15.0132 758.6037 34.2372 799.8375 3.5988 853.0369 0.1505 921.7627 1.1288 970.2815 0.1402 993.0898 5.5076 997.1872 0.0823 1014.9597 3.7999 1049.9046 5.6932 1059.0587 0.1932 1076.9794 12.6388 1099.3945 0.9107 1109.1255 2.5219 1193.2582 0.0172 1212.4512 0.9254 1275.9727 0.4929 1310.3100 28.8496 1331.1950 0.4813 1359.5743 1.6374 1438.7243 2.2451 1486.5246 8.7574 1513.8099 6.9727 1521.8886 7.9259 1525.8039 14.7748 1531.8909 2.6257 1634.9647 1.2083 1642.4796 7.9186 3055.0569 25.3021 3080.1077 9.8088 3121.0132 3.3036 3122.0291 19.1714 3143.1732 25.2056 3184.4817 0.6299 3192.6654 8.3139 3203.1931 16.5553 3210.7401 21.4342 3216.3111 10.3426 > 1.87357 GHz 0.51360 GHz 0.48751 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$