NIST 07011514393D 1 1.00000 -538.76143 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 24 0 0 0 0 0 0 0 0999 V2000 5.6357 0.8906 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 0.7218 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6356 1.4876 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 1.8266 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 2.5939 2.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 1.9637 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 2.4226 2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 2.8752 2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 3.0730 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 1.3323 0.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 4.0655 2.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 3.5513 4.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 0.3082 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5619 -0.0053 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6985 1.3563 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9758 3.3191 3.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4048 3.0190 3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 2.1055 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 3.4411 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 4.2974 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 5.0028 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 4.2980 4.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0207 3.3187 4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 2.6379 4.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 1 2 0 0 0 0 2 14 1 0 0 0 0 3 2 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 3 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 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 > 2315-68-6 > B3LYP/6-31G* > 2.0381 debye > -538.761430826 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.5737 0.0364 57.8320 1.3135 71.1998 0.7016 104.7406 0.7725 145.2537 0.2409 203.7994 0.3944 212.7392 1.6502 283.1799 8.2565 295.0828 4.0583 355.6481 0.5363 417.9322 0.0018 443.8500 5.2065 456.1827 0.0126 511.5555 1.5852 632.6993 0.4950 688.6127 7.2924 699.5033 0.3268 721.2073 72.1038 776.3324 1.0357 812.2457 2.8660 854.4430 2.4186 869.3317 0.0702 902.9730 2.9581 926.1463 5.5207 955.3142 1.2287 967.2247 27.5704 985.0370 0.1391 1008.9753 0.1276 1020.1335 2.0457 1054.5336 14.3077 1078.9765 10.4608 1109.1517 33.7085 1136.1743 3.1795 1148.3211 161.6976 1185.1422 2.8714 1193.9851 0.2029 1207.7872 41.9010 1282.2626 7.0004 1302.6104 545.4436 1321.4719 40.0964 1351.7991 18.7724 1367.0166 2.6758 1397.4008 4.8492 1427.1401 5.9879 1444.7561 6.3700 1497.8209 15.4225 1509.6372 1.8397 1525.1014 3.3289 1536.9550 11.2638 1538.7384 1.6792 1541.9225 0.0673 1642.1343 4.7576 1662.2379 13.0264 1796.4282 222.2938 3045.5881 21.2979 3051.5924 24.1413 3066.4345 10.9983 3081.8321 24.7310 3112.4505 19.3057 3118.2711 52.9697 3131.9960 39.9507 3185.9689 0.2397 3197.8399 16.6121 3208.6000 25.9164 3227.4867 5.8926 3233.3241 4.0042 > 2.05313 GHz 0.47926 GHz 0.40222 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$