NIST 08031215073D 1 1.00000 -440.46375 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 -2.6758 0.8390 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 1.0225 0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -0.1347 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 1.7458 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 -0.2856 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9648 -0.7642 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.4086 -1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 2.3609 1.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 1.4254 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4997 1.9078 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 1.1748 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 1.6562 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 2.7793 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 -1.0187 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8077 -0.1287 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -0.3899 -2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -1.8503 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 2.2284 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 1.4987 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 0.3918 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 3 7 2 0 4 9 1 0 8 9 1 0 1 2 1 0 2 5 1 0 5 6 1 0 6 3 1 0 1 3 1 0 2 10 1 0 2 11 1 0 4 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 8 18 1 0 9 19 1 0 9 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 > 3445-11-2 > B3LYP/6-31G* > 2.8212 debye > -440.463753685 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.5758 3.6426 87.9964 2.1381 97.1238 6.6772 153.0163 1.8660 186.1544 0.3868 299.1588 4.6938 316.3689 20.5794 335.5494 56.7550 361.5117 75.2320 517.2637 7.4070 561.6971 6.0710 644.3746 6.4801 673.6955 7.7820 772.6322 1.4503 791.9295 6.8778 868.2781 8.2055 914.7397 1.1996 937.2797 1.0355 1008.1273 31.9228 1036.3981 1.2271 1055.7787 1.7395 1079.4118 104.7802 1098.4127 13.0240 1115.2208 2.2955 1175.0923 34.0257 1199.8691 9.5034 1232.5436 6.6594 1252.7917 20.3895 1295.4105 59.7666 1316.2593 28.4712 1325.8459 36.7049 1346.3496 18.8883 1360.2884 10.5863 1375.1770 18.3103 1420.1078 24.9239 1443.7263 10.3651 1463.8216 106.7839 1501.2013 2.5577 1505.8196 12.2890 1528.6777 6.8920 1539.8115 0.4417 1563.5064 7.0061 1807.2418 330.7047 3003.8222 58.9114 3022.2218 27.4655 3050.0190 55.4486 3061.9447 15.3193 3071.8404 11.6543 3084.0437 33.1263 3092.9891 20.1474 3116.1171 34.4858 3125.6293 18.5761 3135.6340 21.5776 3739.0356 14.4392 > 3.05979 GHz 0.97923 GHz 0.79653 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$