NIST 07071519503D 1 1.00000 -617.38757 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 6.5886 1.8518 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4524 0.9199 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 1.7461 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -0.1075 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 -0.2251 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 0.7164 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -1.3166 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 -0.8990 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -2.0059 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -1.5917 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 -2.7036 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 -2.3087 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -1.2409 1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4148 -3.3203 0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3209 2.6510 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0805 0.9898 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 2.4632 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 -0.8330 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 0.6380 -2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 -1.6072 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -2.2129 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.6027 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -0.0024 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -2.3002 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -2.9025 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -1.2991 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -0.7002 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 -3.0133 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -3.6100 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -2.9822 1.2990 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 15 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 3 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 30 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. > 2015-07-07 > 5581-75-9 > B3LYP/6-31G* > 1.4654 debye > -617.387566769 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.3394 0.7849 24.0743 0.1549 41.6329 0.2236 46.0280 0.0134 61.2468 0.1248 109.3176 0.3996 125.3559 0.0042 137.0944 0.1149 186.3241 1.5844 224.4867 1.9871 343.1416 0.0624 348.0356 0.8612 379.6605 4.5969 417.2357 0.0005 485.4573 18.4064 523.2294 19.1654 534.5327 5.3347 595.0687 6.9214 636.5470 28.8309 636.7546 0.0249 678.3193 92.9835 716.0983 22.8913 736.5430 8.4077 763.9947 5.8135 768.6389 26.1773 828.4308 0.9234 844.4088 3.6442 860.9427 0.0904 885.2369 5.2502 921.6461 0.9444 960.4916 1.7527 964.6843 0.2259 992.4652 0.1185 1012.1637 2.5258 1018.5081 0.5975 1045.9845 0.1467 1059.2787 2.5771 1068.5503 13.7236 1083.6779 0.6099 1092.1117 39.4869 1132.2271 4.4505 1158.4426 0.4249 1165.0448 253.3462 1192.1063 0.0496 1213.6475 0.1371 1233.2060 0.9915 1257.2318 18.1332 1262.6635 0.5681 1307.7589 5.2467 1315.1045 0.0126 1342.0676 0.3679 1343.1220 0.0968 1351.4175 12.6385 1362.1303 0.0170 1371.8469 0.2438 1391.9594 18.5339 1418.1022 12.1442 1438.9992 45.9838 1490.6240 13.1402 1501.6145 4.5920 1513.1633 0.5242 1514.0907 0.8895 1525.9090 0.4080 1539.5116 4.8914 1546.9767 11.6846 1643.9369 1.0221 1665.9286 6.8310 1847.4273 238.8504 3012.7953 16.3249 3028.5766 2.0470 3037.8969 58.3389 3038.9562 9.4108 3044.2821 4.2383 3056.4745 42.5021 3059.3512 0.3944 3071.3119 2.0040 3083.4911 31.2232 3099.4892 64.3660 3170.5729 12.1233 3171.8525 7.0328 3185.7069 6.5719 3194.3092 44.3415 3207.3968 24.3296 3685.4148 42.5988 > 2.43208 GHz 0.16863 GHz 0.16774 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$