NIST 08031215123D 1 1.00000 -536.27121 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 6.3858 1.8510 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 0.5373 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 2.1051 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 1.0379 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 1.2930 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -0.2835 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 -0.5271 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 1.5037 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 1.8359 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 0.7230 -0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 2.9654 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 0.9639 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 2.6791 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 0.3432 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 3.1225 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -1.1044 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -1.5488 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -0.0224 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 1.4728 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 1.5790 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 5 8 3 0 8 9 1 0 9 10 1 0 9 11 2 0 10 12 1 0 1 2 1 0 2 7 2 0 7 6 1 0 6 4 2 0 4 3 1 0 1 3 2 0 1 13 1 0 2 14 1 0 3 15 1 0 6 16 1 0 7 17 1 0 12 18 1 0 12 19 1 0 12 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 > 4891-38-7 > B3LYP/6-31G* > 2.6169 debye > -536.271213473 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 27.9896 1.5285 50.4423 1.2117 61.7371 0.5337 132.6048 0.8698 147.6755 0.5401 154.0160 1.1805 241.7272 2.3532 289.2889 1.1170 311.6177 18.6621 396.6357 0.7212 412.6894 0.0001 498.5751 2.8502 556.9498 4.9948 572.4110 0.6206 613.1142 12.9076 636.2077 0.1066 703.1294 23.7997 745.3224 15.7415 776.8244 39.9371 781.8261 2.1725 859.4383 0.0007 903.6357 12.6186 938.5155 2.7168 973.7018 0.0026 1003.0872 0.0473 1017.3163 1.6300 1038.6521 14.6236 1058.5925 0.1536 1110.8245 3.0009 1182.7574 0.8832 1195.4863 0.0959 1203.6260 208.8708 1214.2644 5.4527 1231.4042 367.7888 1331.8495 156.6854 1334.0946 251.7575 1366.1167 1.0718 1489.1216 6.4701 1490.2526 18.5527 1512.0547 6.0782 1524.0494 9.2404 1541.9861 25.3798 1627.5787 0.7898 1657.7810 0.8287 1789.2309 318.1290 2327.0563 315.0973 3074.6273 38.7826 3149.1075 21.1236 3183.2514 17.7088 3189.2397 0.1475 3199.0677 7.0017 3208.7998 21.3634 3218.2302 17.1771 3221.4779 6.5899 > 3.42259 GHz 0.33801 GHz 0.30823 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$