NIST 07061519393D 1 1.00000 -570.82906 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 22 0 0 0 0 0 0 0 0999 V2000 2.4000 -2.1493 0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 -2.5694 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 -0.8483 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 -1.7200 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -0.3629 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.0743 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 1.4389 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 3.9010 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 3.2435 -0.2602 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.8885 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 4.1107 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 1.1529 -0.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 -3.6345 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -0.5238 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -2.1098 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 0.3496 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 3.1426 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 4.4908 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 4.5770 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 4.7414 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 3.5174 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 4.7695 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 2 1 0 0 0 0 4 15 1 0 0 0 0 5 4 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 6 3 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 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 > 51581-32-9 > B3LYP/6-31G* > 4.4295 debye > -570.829060708 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.6725 1.0895 41.4175 0.5281 54.5888 0.9491 96.1688 0.7411 122.2976 0.7240 148.1786 0.1925 224.4753 4.0330 236.3427 0.7048 274.0941 1.6023 366.2947 3.7817 391.5461 15.0958 422.7347 3.0347 451.2796 7.0929 509.8909 1.2444 620.5439 2.6972 623.3227 8.0818 662.9726 1.0174 718.7539 17.5000 736.3751 19.2793 806.7708 17.8541 856.2022 6.3034 865.0183 30.4175 925.5797 0.4653 957.1975 2.3650 984.3205 0.2575 1033.7891 18.0991 1040.3980 15.8655 1072.1996 0.4923 1094.8448 7.8257 1137.5289 6.9395 1143.4848 0.2407 1185.7392 441.2594 1191.6092 86.3516 1231.6821 25.6301 1258.0275 448.3423 1299.2592 15.0000 1308.7728 0.2361 1369.1118 1.0902 1440.7584 277.1472 1461.1888 27.9872 1474.0987 36.2398 1490.9885 46.1471 1518.8375 2.1847 1526.4099 42.9134 1530.8081 15.0972 1530.9738 17.5468 1565.3721 42.1124 1635.0490 7.4694 1647.1385 3.9155 1824.2481 400.0219 3030.7809 28.6248 3038.2853 104.7643 3078.0995 52.3264 3083.8622 18.7172 3178.7757 19.2612 3195.6056 0.7178 3204.9180 22.8863 3210.5133 3.3691 3217.0017 11.5352 3220.6391 5.6240 > 2.65710 GHz 0.49275 GHz 0.44471 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$