NIST 08031215123D 1 1.00000 -424.20339 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3762 1.3939 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 0.1849 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 0.1637 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6242 -0.9861 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 1.4196 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 2.5992 -0.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 1.4437 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -0.9716 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 0.2411 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 2.6486 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -0.7226 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 0.0739 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -1.9284 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 2.3744 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 1.4231 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8619 1.5440 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 -1.8953 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 0.2694 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 3.5890 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3612 2.7008 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 10 6 1 0 6 1 1 0 1 5 2 0 5 9 1 0 9 8 2 0 8 4 1 0 4 2 2 0 1 2 1 0 2 3 1 0 3 7 1 0 10 7 1 0 3 11 1 0 3 12 1 0 4 13 1 0 5 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 9 18 1 0 10 19 1 0 10 20 1 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. > 2012-08-03 > 493-08-3 > B3LYP/6-31G* > 1.6955 debye > -424.203392940 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 97.2289 2.7028 157.8355 1.1997 282.1580 0.6596 313.2479 3.7888 362.1723 1.7198 442.4276 1.8726 467.2603 1.3323 483.2716 0.5630 546.4249 0.7950 583.3196 1.9321 625.3057 1.6700 722.2112 0.2988 740.7056 3.5880 768.2543 47.7478 831.6767 9.1947 864.5544 3.1620 890.4805 2.8742 897.9975 5.8182 939.6063 2.9854 949.0511 4.9791 970.8449 0.0307 1028.1894 12.8070 1059.9716 2.2790 1092.1784 41.7542 1113.4532 1.2999 1147.3901 28.6330 1186.9181 1.2732 1211.7375 7.6317 1223.5134 14.8248 1246.0940 2.6535 1271.5668 115.4121 1304.9226 61.4688 1320.9135 1.4931 1356.3174 22.9596 1384.2519 14.8381 1392.5086 2.3845 1431.8348 9.1368 1501.6259 31.7108 1507.3732 3.9199 1517.0164 2.6320 1536.3851 19.3200 1545.5425 53.0312 1639.5643 24.1434 1668.4622 17.7215 3013.1275 42.5363 3021.1989 44.4147 3054.5900 19.1013 3074.7439 33.0750 3100.1390 45.6903 3119.1398 43.6463 3169.3353 11.6597 3187.8432 10.4362 3204.8880 27.8744 3215.0910 13.1613 > 2.84632 GHz 1.17344 GHz 0.85569 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$