NIST 07061518013D 1 1.00000 -716.45515 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.3746 1.8843 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 0.6421 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9847 2.0996 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 -0.4133 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6516 -0.2401 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -1.7318 0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1315 1.0068 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 1.1253 -0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 3.3105 -1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 2.0486 -1.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 0.2683 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -2.6404 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8008 -1.8422 0.2894 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0428 2.7174 -0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9693 0.4754 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 -1.0588 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2041 3.9433 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 12 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 9 17 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 > 51-28-5 > B3LYP/6-31G* > 6.1070 debye > -716.455145070 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.2694 0.7224 58.2696 0.6393 109.3402 1.4467 155.3640 0.7002 165.5725 3.8107 276.8466 0.3757 312.3702 1.9696 350.5459 0.4801 355.7114 1.4638 402.5022 4.8724 431.5916 72.4259 466.5960 43.2317 520.9599 6.1305 539.5679 7.0024 590.0359 3.7199 653.1755 10.4468 685.6494 9.3002 724.4153 50.8913 751.1929 29.3909 775.3213 1.4053 829.3259 7.1832 832.3948 22.9882 844.9140 20.1964 942.0383 49.6966 967.0848 12.0856 980.4063 0.4644 1087.3816 69.5995 1149.2189 18.2528 1170.7327 66.4924 1213.7124 51.2101 1311.6799 42.8362 1337.6118 156.1448 1385.3269 349.0385 1399.0404 236.9704 1413.9578 62.9924 1471.0243 36.4989 1542.5435 22.5011 1622.2868 81.7209 1633.4920 42.3413 1671.2426 170.1570 1681.5988 262.4388 3186.9037 7.7299 3256.0673 3.2954 3275.1929 19.4939 3726.2872 77.8103 > 1.49207 GHz 0.55281 GHz 0.40631 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$