NIST 07021513073D 1 1.00000 -617.14807 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 30 0 0 0 0 0 0 0 0999 V2000 6.5995 1.2487 -1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0448 0.3328 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 1.6403 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -0.1896 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -0.0617 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 0.1957 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 1.1141 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 1.3913 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 6.5368 -1.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 5.1807 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 2.6610 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 2.7510 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 3.8209 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 4.0032 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 5.0623 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 1.6605 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9357 2.3405 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 -0.9091 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0069 0.0516 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0426 0.5601 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6159 -1.1035 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 -0.2107 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 6.4524 -2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 7.0429 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 7.1986 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.8393 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 3.7485 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 4.0625 -2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 5.9596 -0.2783 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 16 1 0 0 0 0 2 5 1 0 0 0 0 2 4 2 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 12 11 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 12 2 0 0 0 0 14 28 1 0 0 0 0 15 29 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. > 2015-07-02 > 1579-40-4 > B3LYP/6-31G* > 1.2599 debye > -617.148067367 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.0546 0.2977 26.3341 1.0744 40.3589 0.2943 46.7300 0.1623 65.2417 0.0828 138.5998 1.6026 155.2199 0.0912 265.2461 0.5603 284.2037 0.8879 320.3493 0.0193 339.0815 2.3057 365.2941 0.2087 414.7623 4.6725 423.2938 0.3746 427.0510 0.2230 494.8903 8.0639 500.5337 1.3242 518.4731 18.4140 589.1130 0.6011 652.0406 0.1041 653.6158 0.3840 702.3924 1.2153 711.8875 4.3774 741.2532 0.0350 781.2820 2.2413 831.4908 35.2192 833.3775 4.8711 840.2292 15.3490 841.8694 0.0378 856.1290 19.1236 895.7410 34.4628 951.3487 0.9378 953.9007 0.7065 956.9635 0.5631 959.3447 0.0602 1018.4838 1.5420 1019.9495 1.1089 1037.1711 0.1861 1037.4536 11.0543 1076.1683 4.6092 1076.2482 11.8140 1142.3842 7.7235 1144.0408 9.2106 1198.0156 3.3923 1204.0408 22.0657 1235.1256 3.6356 1239.8569 21.0236 1242.2468 2.0769 1290.8552 585.1419 1329.1490 3.3617 1346.0277 0.9574 1348.3625 19.0872 1352.5366 0.4461 1444.9144 0.5982 1445.1879 0.1622 1456.1455 2.6901 1462.3667 0.3009 1516.5798 5.1603 1518.7879 5.8346 1525.0483 5.6640 1527.3820 5.7965 1553.5908 336.7023 1562.7603 19.2020 1632.9857 7.0168 1644.2487 4.6495 1665.6962 64.9154 1676.9730 0.4598 3038.5524 43.4394 3041.4222 41.0621 3091.8602 21.9596 3094.9292 23.7899 3122.5843 17.1470 3123.5467 17.9506 3177.6991 18.2536 3178.7941 20.4825 3181.1536 23.6345 3182.7742 19.7046 3215.0726 7.6925 3216.0798 8.9785 3217.3035 11.0364 3218.1076 0.8138 > 1.91177 GHz 0.25916 GHz 0.24364 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$