NIST 07061522123D 1 1.00000 -426.59371 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 69.0893 30.7197 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 67.8868 29.8442 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 70.3903 30.3526 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 66.6025 30.5948 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 67.9489 28.6111 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 71.4659 31.4101 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 70.8971 28.9353 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 65.3452 30.0979 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 64.1671 31.0399 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 64.9857 28.6363 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 68.8777 31.7875 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 66.7057 31.6785 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 71.0548 32.4239 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 72.1180 31.3017 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 72.1137 31.2991 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 70.0853 28.2114 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 71.5356 28.7674 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 71.5368 28.7700 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 64.4716 32.0906 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 63.5306 30.8617 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 63.5335 30.8656 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 65.8678 28.0000 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3690 28.4070 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 64.3650 28.4037 -0.8690 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 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 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. > 2015-07-06 > 504-20-1 > B3LYP/6-31G* > 2.1463 debye > -426.593714158 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.0955 2.0258 35.2452 0.5210 85.4479 0.2523 102.3855 0.2533 128.8241 0.9760 138.9864 0.1786 162.1285 0.0010 200.8153 2.0262 237.6054 0.0010 276.0469 4.2652 281.7887 0.5512 378.7873 4.4721 402.5383 3.5185 405.5097 3.0885 461.0908 5.6586 476.7278 0.0088 481.3585 0.0000 734.4946 0.7713 788.5172 50.2929 816.2980 0.4086 842.1224 0.0004 867.5634 0.1214 906.8626 29.2660 960.8384 0.0675 968.7044 0.4986 977.4642 0.5670 1014.2802 0.0003 1020.6639 6.6187 1065.6360 175.8996 1120.1534 0.0222 1121.6041 3.4158 1127.2953 1.1942 1150.4996 105.2769 1235.6469 0.7665 1255.1396 31.7610 1408.9985 12.4460 1411.6253 4.3616 1434.9857 0.0821 1439.1372 2.7872 1440.1401 2.1820 1443.8360 38.6635 1493.0182 22.5687 1495.8387 20.8827 1503.2757 0.1150 1503.5818 6.0555 1515.7426 0.5611 1518.2336 76.3701 1534.7870 0.2450 1536.9090 27.1133 1672.9689 56.9051 1690.1980 563.3554 1748.9950 48.9344 3027.3044 7.4983 3027.5769 8.3654 3034.2454 121.5418 3034.9819 1.8042 3069.7439 6.0619 3070.1672 9.1790 3078.9428 28.7455 3079.8270 34.8370 3130.0912 14.7823 3130.6422 22.8141 3154.8575 0.0483 3170.2295 38.9187 3205.6837 3.8912 3205.8736 3.9630 > 3.21749 GHz 0.56986 GHz 0.48996 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$