NIST 07011514253D 1 1.00000 -314.47828 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 4.4360 1.7093 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 2.0963 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 2.8170 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 0.9620 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 2.0503 2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 0.8080 2.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.7405 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0605 2.1083 2.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.9316 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 1.8858 3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4678 3.7961 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 3.0209 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5749 -0.0375 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 1.4525 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 1.8428 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 2.7051 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 0.3879 3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 0.0622 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 0.9262 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 0.0606 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0329 0.2244 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 2.4998 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3019 2.8864 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 1.9449 3.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 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. > 2015-07-01 > 14850-23-8 > B3LYP/6-31G* > 0.1144 debye > -314.478281577 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.8301 0.0160 76.9359 0.1146 112.6499 0.0045 123.8047 0.0127 163.0302 0.4286 192.9442 0.3555 233.7433 0.2877 261.3914 2.4715 311.4199 0.0312 340.9050 0.4985 396.7688 0.1966 451.7866 0.5081 583.1106 0.5650 741.6086 0.3763 783.2365 9.2129 800.1212 0.2558 855.4863 0.1091 867.5204 0.6974 899.5221 1.3630 920.3804 0.4029 976.7404 0.8022 1001.1314 3.4727 1021.7961 20.3929 1071.4646 1.1825 1091.3908 7.5369 1096.8214 0.4643 1106.4946 1.8355 1127.5781 7.5651 1174.2466 0.5873 1252.1925 0.4172 1269.3883 0.9562 1300.7945 0.2432 1310.0991 0.6639 1339.8390 1.0264 1353.1293 2.8299 1386.6987 4.1842 1391.5042 20.2037 1397.1263 0.6488 1412.9001 2.9026 1442.1178 10.2095 1443.4879 1.0949 1504.7948 1.9411 1508.8613 3.3817 1519.7635 0.6460 1523.0365 1.9935 1528.3094 6.4243 1528.5782 5.7745 1538.4128 2.6652 1540.1208 3.9527 1751.6849 1.9875 3003.0589 35.0697 3012.0390 31.0129 3022.4133 13.5611 3029.8340 34.1099 3042.5326 46.3100 3044.6568 24.5460 3047.3036 26.2385 3056.2639 30.4383 3067.3182 40.3346 3068.5763 32.8919 3107.4347 35.6038 3108.0707 49.9659 3120.6582 45.4457 3124.4074 22.3869 3126.7541 51.1234 3142.7048 32.4083 > 3.87804 GHz 0.79954 GHz 0.75992 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$