NIST 07011519353D 1 1.00000 -465.89405 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 6.2848 2.7921 2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 2.9857 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 4.1525 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 2.2978 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 4.2917 2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4070 2.0925 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 5.4415 2.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8871 0.9426 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 5.4799 2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 0.7382 1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1128 6.4795 2.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7706 3.7310 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 2.0581 3.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 2.0974 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 5.0509 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6339 3.0267 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 1.3569 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 3.3855 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 3.0278 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7517 1.9042 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 6.3787 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5893 1.1265 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3806 0.0149 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 4.4989 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9384 1.6375 2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7208 -0.0918 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7368 0.5154 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 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 > 25152-84-5 > B3LYP/6-31G* > 5.2364 debye > -465.894048991 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.9279 0.8896 27.4488 1.2978 68.8163 0.3566 85.1203 0.9807 95.2864 2.6124 120.0284 1.2633 146.9827 3.8958 218.3358 1.3503 226.5470 0.7611 252.5563 0.3679 267.6917 0.1377 282.7225 2.1738 312.5746 2.3692 387.0387 0.6149 419.0114 0.0948 505.6893 8.0672 527.6949 2.5320 623.5850 11.1296 739.3038 6.5272 769.2538 2.4430 812.6587 2.2742 859.1354 0.6442 874.6393 2.0923 902.6302 2.7991 976.2896 4.6683 981.4055 0.6251 994.5658 0.1474 1017.7091 19.0231 1030.7699 0.3810 1052.7536 21.7613 1057.6889 14.2359 1084.1620 3.4517 1130.5980 9.4103 1139.5553 119.1011 1150.4904 34.7867 1203.9983 51.6542 1218.6659 15.1126 1258.5263 4.8063 1276.4375 0.7038 1307.7392 9.2446 1318.3799 2.2873 1331.6571 1.5801 1344.9899 7.2896 1347.5875 1.2690 1361.3132 1.5520 1371.9628 0.1076 1404.2132 4.7245 1421.2307 5.8794 1441.4428 0.8705 1443.8580 1.2780 1505.2457 6.5026 1514.0785 1.1506 1524.1145 2.6883 1525.7375 1.9213 1529.5400 5.9968 1540.3373 3.4588 1674.4615 29.0544 1713.3206 241.4083 1785.8476 358.5121 2885.3841 129.9104 3017.4529 4.4247 3023.0334 13.5759 3029.2257 26.6528 3030.2493 43.9272 3042.9930 44.7909 3047.9120 1.6317 3062.6304 14.3615 3070.6014 51.0608 3082.8631 50.4295 3108.0744 63.2928 3113.7277 40.8760 3135.9372 5.0229 3139.7160 19.1184 3159.9216 22.9705 3190.3983 8.3345 > 7.59165 GHz 0.21770 GHz 0.21738 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$