NIST 07021518063D 1 1.00000 -352.54793 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 1 0 0 0 0 0999 V2000 1.1785 0.5846 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 0.0695 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 1.5495 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4112 0.5010 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 0.2342 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -0.5981 1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 -0.5781 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 -1.2596 1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -1.2406 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 0.4571 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -0.3707 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 2.1070 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 2.1158 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.6842 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 0.1923 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 0.0502 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -0.1054 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -1.6387 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -1.0701 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 0.4635 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4024 -0.7671 2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 -2.2993 2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 -1.7332 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4517 -1.7575 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5471 -0.2130 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 6 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 6 0 0 0 3 2 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 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 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 > R136922 > B3LYP/6-31G* > 0.6180 debye > -352.547931211 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 50.6254 0.0172 69.1226 0.1135 83.9320 0.0012 114.5524 0.0646 137.2986 0.0666 199.6334 0.1415 243.5552 0.1483 256.4630 0.2733 320.1584 1.1770 342.2105 1.2843 395.3100 0.8054 449.4902 2.7936 526.2446 0.5209 713.9722 3.7812 742.4122 3.4689 787.4822 2.4390 802.6392 0.4940 819.8724 6.6082 880.1983 2.3566 915.2520 28.5040 916.1391 19.6381 918.3286 5.3724 963.2848 2.7074 995.6669 16.6075 1019.5171 0.3411 1024.5574 7.5348 1044.3440 3.0730 1069.1001 1.4688 1073.1387 2.3003 1094.6447 9.1504 1136.6468 4.0486 1151.0807 3.3281 1210.2768 0.6112 1221.8278 3.0211 1259.5397 2.3446 1264.8738 0.6700 1292.9802 5.0948 1329.9804 1.1541 1337.4857 1.4671 1345.9981 1.0809 1372.4859 1.7712 1380.8083 2.7861 1419.7586 2.9508 1439.3012 0.6755 1444.4513 1.7633 1489.3966 0.2766 1510.7614 0.1819 1517.3533 0.5039 1520.6108 2.5358 1529.8041 6.0214 1530.7314 0.7853 1542.5068 3.6089 1722.3192 24.1616 3017.1933 3.2832 3023.0528 4.3309 3030.2463 67.9037 3041.3345 12.9083 3042.1756 35.0842 3057.2446 5.4698 3075.7757 55.1546 3106.3973 63.7750 3110.9465 43.8386 3130.7645 23.5310 3135.8391 15.3828 3146.8891 1.0960 3156.3389 36.3505 3160.8035 4.8957 3216.6938 16.8793 3239.1217 21.1547 > 4.02260 GHz 0.57742 GHz 0.53242 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$