NIST 08031215063D 1 1.00000 -515.39590 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 6.2934 1.9432 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8098 0.6660 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 2.1319 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 3.0190 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 -0.3824 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 1.0891 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -0.1788 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -1.2667 0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -1.1239 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 4.2021 -1.3069 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8721 5.0419 -1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8819 0.4961 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 3.1125 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2785 2.7900 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -1.3691 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9915 1.2700 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 -2.1035 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 -0.3821 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -0.8391 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 5.8856 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 10 2 0 7 8 1 0 8 9 1 0 10 11 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 2 12 1 0 3 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 9 17 1 0 9 18 1 0 9 19 1 0 11 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 > 3235-04-9 > B3LYP/6-31G* > 1.9971 debye > -515.395901049 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.2902 0.5714 97.1494 2.0761 122.8391 1.9880 141.5652 1.7812 215.8761 0.3974 257.7128 0.3855 268.5310 0.2688 330.4320 0.5509 400.9953 65.6495 417.2175 71.6634 425.3670 5.5051 426.7088 2.8146 508.1188 0.8093 545.3704 6.8802 593.6394 53.2993 651.0681 1.2488 730.4829 0.5921 796.5478 1.9577 829.9133 1.1789 846.6057 49.9608 892.3917 43.4434 952.4228 1.4105 963.5141 0.0022 989.8339 9.6477 1000.7626 226.9593 1029.9722 1.8829 1077.4851 49.3337 1145.2263 5.9980 1185.1439 0.7277 1204.6812 60.9628 1218.7150 8.6391 1251.1701 23.6806 1305.6962 325.9203 1311.5542 79.8665 1347.8003 5.2151 1363.4713 41.7496 1458.0188 2.5836 1477.2885 8.1871 1501.7945 18.6683 1522.7092 5.8252 1534.2627 44.6673 1569.1811 103.7985 1622.8560 4.5089 1669.4772 123.6934 1708.5723 2.5993 3028.4783 59.4133 3088.5426 42.3085 3117.6874 21.7656 3159.9080 26.5210 3185.1919 13.7592 3213.2576 4.6311 3218.3775 7.7684 3229.6253 10.1728 3757.2511 92.2182 > 4.04770 GHz 0.47172 GHz 0.42363 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$