NIST 08031215083D 1 1.00000 -426.81423 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 51.8403 30.1260 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5111 29.3751 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 49.6272 29.5644 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 50.8103 27.9916 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 51.7240 31.6555 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 48.4874 28.7202 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 53.0886 32.3563 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 52.9910 33.8865 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 54.3575 34.5781 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 52.4496 29.7779 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 52.3712 29.8122 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 49.9417 29.7323 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 49.3224 30.6150 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 50.1912 29.2637 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 49.9648 27.5324 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1600 32.0227 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 51.1426 31.9503 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 48.0208 28.6358 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6543 32.0016 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 53.6749 32.0566 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 52.4248 34.2400 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 52.4060 34.1854 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 54.2538 35.6687 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 54.9340 34.2715 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 54.9526 34.3268 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 3 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 3 13 1 0 3 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 9 23 1 0 9 24 1 0 9 25 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 > 3710-31-4 > B3LYP/6-31G* > 2.5074 debye > -426.814230333 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 52.2136 0.2367 59.7179 1.7682 81.0927 0.3424 123.8937 1.9545 136.0861 0.1188 154.9240 1.1019 222.7820 1.7697 250.0161 0.1011 259.5585 82.1395 277.2281 27.4455 294.0308 5.2285 377.8533 3.4678 453.5503 12.8072 499.1037 116.0345 519.4084 10.9581 563.6863 16.9496 740.4223 3.8050 764.4159 0.2814 833.9526 2.8092 887.8472 8.2260 909.5473 0.4628 961.6303 6.2764 1016.3081 7.3994 1027.2018 4.0967 1040.8766 51.5976 1062.9450 47.6730 1068.9089 10.7030 1090.7432 34.3215 1115.6916 35.7267 1146.4606 29.5883 1156.0140 1.9691 1233.3014 8.5244 1255.4252 25.5751 1273.1988 12.4984 1277.8599 4.5047 1303.3528 16.4137 1322.2538 11.6333 1346.2048 0.8869 1348.2007 0.3211 1353.6176 16.1349 1396.0549 9.3982 1412.3233 28.8727 1425.2389 5.2348 1442.2790 2.1824 1446.5267 6.7598 1478.2839 16.7291 1515.9434 0.6014 1516.7745 0.2690 1524.2753 0.4332 1529.6622 5.8035 1535.2959 2.1744 1538.2119 4.8558 1543.9496 2.9731 2966.5652 38.1669 3008.2193 44.9009 3014.5450 1.6506 3018.7432 2.5985 3027.6442 52.8811 3034.9405 3.8108 3038.7460 19.3043 3041.8727 45.4437 3048.1385 21.8778 3054.8225 84.2944 3067.2048 25.6123 3085.4659 75.6661 3106.3215 69.4341 3111.2535 43.7544 3704.8809 38.3677 3770.5882 24.2586 > 4.39821 GHz 0.48292 GHz 0.44929 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$