NIST 08031215093D 1 1.00000 -484.12984 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.6461 4.3255 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 2.9652 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 2.7949 -0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 1.8390 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 0.5887 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8833 1.9803 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 -0.4964 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 0.9026 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -0.3188 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 -1.3646 0.1839 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 5.0138 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 4.2631 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 4.7199 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9071 0.4937 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 2.9353 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -1.4687 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 0.9933 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 9 10 1 0 4 5 1 0 5 7 2 0 7 9 1 0 9 8 2 0 8 6 1 0 4 6 2 0 1 11 1 0 1 12 1 0 1 13 1 0 5 14 1 0 6 15 1 0 7 16 1 0 8 17 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 > 403-42-9 > B3LYP/6-31G* > 2.3552 debye > -484.129841651 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 67.5184 2.7637 108.6494 1.5802 163.0985 0.2267 195.4865 4.9699 295.9282 0.1142 336.4110 1.1062 396.8556 2.9521 425.9567 0.0002 469.2032 1.1228 502.3238 1.6912 573.0564 35.8230 598.7977 10.2025 645.7985 0.5258 684.6317 0.4883 722.9758 2.0618 832.0140 9.1934 848.5583 12.5193 854.8956 47.1209 954.9197 0.0313 966.7218 34.3651 990.4682 0.7435 1032.8895 3.6766 1055.8262 1.4959 1096.8400 1.2858 1130.4059 8.5247 1188.2073 48.3052 1286.6367 2.7554 1293.0206 308.0589 1327.5971 10.2926 1361.6565 2.9864 1409.8222 40.1547 1455.7691 24.4360 1499.2719 9.7039 1507.8987 9.6877 1557.2750 29.6634 1640.8412 17.4286 1662.1988 140.4230 1778.3695 161.5366 3053.2346 2.9037 3112.5489 9.9018 3171.1354 10.7714 3210.3941 6.5094 3219.9987 1.0322 3228.1175 4.8819 3233.0015 3.9387 > 3.66667 GHz 0.76872 GHz 0.63801 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$