NIST 08031215023D 1 1.00000 -307.21978 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 -0.4835 1.4271 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 0.3172 -0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 0.3123 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 0.6203 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 -0.7861 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 -0.4646 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 -0.5968 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 1.1297 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 1.3345 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 0.1280 1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 1.3004 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 0.6611 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 1.6157 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 -1.7621 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -0.7749 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -0.2220 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -1.4203 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 -1.4308 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8145 0.3154 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 5 7 1 0 7 6 1 0 6 4 1 0 2 4 1 0 1 8 1 0 1 9 1 0 3 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 7 18 1 0 7 19 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 > 2213-43-6 > B3LYP/6-31G* > 0.7184 debye > -307.219782091 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 169.8557 0.5834 193.1914 46.5934 241.0029 0.2840 329.5283 2.9460 367.2478 0.2303 413.9193 0.7318 449.0238 9.7828 475.9475 1.4111 566.3315 1.9370 781.8847 8.8345 823.0651 0.1021 867.7183 3.5507 884.9043 7.1331 917.6722 0.1332 990.2505 5.5181 993.1978 0.7967 1058.1678 6.0147 1072.2742 6.4392 1083.9979 4.8141 1114.1542 10.7842 1156.7466 42.2841 1186.4871 3.2767 1207.5707 1.2014 1208.7419 26.4908 1301.3677 4.0145 1306.0879 1.1454 1322.7730 1.9915 1365.8495 5.4009 1381.4022 13.5073 1400.6605 0.1677 1404.6403 1.4362 1430.0055 5.2354 1439.3912 2.5775 1505.8753 1.0947 1513.4385 5.8431 1524.4823 5.4983 1527.4067 0.1882 1546.7929 3.3786 1692.3135 37.4711 2946.2047 24.7637 2954.1092 88.2500 3029.8659 26.8286 3040.9192 0.0959 3041.5563 19.1194 3053.6778 105.6424 3056.1089 36.7157 3077.7789 46.5278 3086.1973 26.2587 3092.1031 78.3816 3388.1630 7.4444 3478.2986 2.7520 > 4.48291 GHz 2.30079 GHz 1.65894 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$