NIST 07061518083D 1 1.00000 -572.61106 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 1 0 0 0 0 0999 V2000 2.0415 1.2786 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 0.5851 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 0.3712 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 -0.4193 -1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 0.5180 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 0.5521 -2.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 2.4892 0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -1.2108 -2.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 -0.3975 -2.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -0.6630 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 0.6280 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 1.4384 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 1.2110 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 1.3443 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -1.0804 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 1.1777 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 3.1373 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -0.8328 -3.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 -0.9118 -3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -1.1455 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 6 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 6 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 1 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 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. > 2015-07-06 > 87-72-9 > B3LYP/6-31G* > 1.7485 debye > -572.611063028 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 54.3451 0.7994 75.8083 1.0835 123.3603 5.8189 137.5782 6.2035 183.4437 3.2005 208.9336 7.3107 267.4421 9.4077 302.1708 84.4323 331.8168 31.0109 354.5230 43.1283 389.0443 10.7661 452.7366 12.1011 469.8569 25.0109 519.3245 25.1909 529.5057 44.2779 581.0703 93.9003 633.8478 43.5821 651.0006 137.2154 787.5149 20.0341 822.6058 6.7710 877.8642 25.1113 946.0268 21.3630 998.0643 16.0831 1036.5579 165.6682 1078.2644 16.1012 1091.2795 16.4381 1113.1707 48.4406 1131.7288 45.4467 1151.8546 46.1152 1190.6166 6.4782 1249.6973 28.7120 1283.5664 22.7320 1309.9971 53.1675 1334.0979 70.1147 1366.2635 7.6414 1383.8356 25.8771 1399.8945 34.8905 1423.8745 9.9934 1427.0741 39.5265 1456.5799 107.4867 1459.4120 56.1427 1471.3828 54.2922 1545.0889 1.7807 1797.4629 140.6782 2956.8974 58.4098 3017.7268 42.3833 3043.7098 18.8694 3045.1099 34.6866 3059.4186 40.7595 3109.6400 36.7299 3569.0535 112.6919 3619.2174 102.6662 3671.5094 46.3962 3744.6787 19.1943 > 1.59136 GHz 1.08672 GHz 0.74757 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$