NIST 08021422003D 1 1.00000 -655.26963 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 7.1723 2.8233 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 1.6908 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 2.6472 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7003 3.9046 -1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 0.6887 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 1.6862 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 3.7907 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3008 1.4198 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9916 2.3780 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4849 2.4714 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 -0.2968 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 0.6902 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8374 3.7001 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6933 1.3396 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -0.3224 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -1.4137 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 0.6939 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 2.4809 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9545 4.7455 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7140 0.5286 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3657 2.3872 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3470 1.4555 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4564 3.2246 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 -1.0559 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 0.6974 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4327 4.5955 -0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1724 0.3816 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -1.8993 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3751 -1.0222 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -2.1923 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 5 11 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 6 1 0 0 0 0 12 25 1 0 0 0 0 13 10 1 0 0 0 0 13 26 1 0 0 0 0 14 8 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 12 2 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 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. > 2014-08-02 > 611-97-2 > B3LYP/6-31G* > 3.3655 debye > -655.269625668 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.4709 0.6482 38.1794 0.5357 42.5182 0.2952 57.8689 0.2398 73.0677 0.1476 100.8339 1.6653 149.6148 0.0089 196.1872 1.9538 246.9617 0.0006 259.2581 7.2547 296.5795 0.0150 353.4299 0.2212 355.0030 5.1612 378.7775 0.4582 416.2596 0.4421 429.0248 0.0014 477.2120 8.3531 485.1742 4.1834 556.4169 0.0002 589.0190 19.0684 649.6754 0.4000 650.1634 1.3692 665.5724 0.0001 691.4596 13.8890 733.1566 0.0298 767.6263 46.7038 799.3711 13.5115 825.1030 1.3933 842.4729 7.7505 858.2826 10.0021 867.4880 0.3525 870.2223 10.7748 946.5826 74.5716 971.4694 0.1277 982.1666 0.1411 986.1611 0.6624 987.7593 12.1060 1019.3373 0.6710 1020.6774 9.5624 1040.5035 0.0835 1042.7947 2.5312 1074.2133 14.0936 1074.4471 9.4224 1148.8812 7.8139 1152.7338 4.3979 1173.4673 7.2654 1214.9188 72.9881 1223.4793 0.0612 1239.9047 8.7664 1241.8708 0.6427 1302.6549 325.1506 1346.9778 47.5464 1349.3148 1.3389 1354.1813 6.2448 1354.4170 2.7745 1441.1105 0.2183 1441.8058 0.1764 1452.5386 22.1498 1452.7551 1.9626 1515.6313 6.2201 1516.3318 6.3445 1520.0676 8.5784 1520.7913 11.3328 1553.7279 0.0021 1557.6276 0.6349 1619.9682 7.5473 1620.6945 5.0843 1666.0358 44.3999 1667.5259 86.9047 1734.5185 154.8049 3042.5005 32.9510 3042.9433 25.2800 3099.0314 19.7064 3099.3832 19.7968 3127.9294 14.6358 3128.0955 15.7312 3180.3658 21.0054 3180.8948 17.4550 3181.8655 21.9013 3182.5191 15.9047 3212.2552 10.9723 3216.5843 6.8549 3221.3463 5.3160 3221.9789 3.5305 > 1.38196 GHz 0.24800 GHz 0.21781 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$