NIST 07041407373D 1 1.00000 -584.80114 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 38 0 0 0 0 0 0 0 0999 V2000 1.5166 4.2367 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 4.2637 -1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 3.5590 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 2.8204 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0831 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 2.1457 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 1.1272 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -0.0820 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 -0.3900 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 0.6317 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 2.3709 -2.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 1.0387 -2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 3.1809 -3.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 4.3935 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -1.8357 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 4.8171 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 4.7597 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 5.3005 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 3.7625 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 3.4320 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 2.6539 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 1.7922 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 1.3691 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -0.8587 -1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 0.4262 0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 0.5388 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 1.1923 -2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 0.3453 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 4.0080 -3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 2.5225 -4.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 3.5898 -3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 3.9013 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 5.3837 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 4.5459 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 -2.3939 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -1.9373 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -2.3339 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 4 11 2 0 11 12 1 0 2 1 1 0 11 13 1 0 1 4 1 0 3 14 1 0 3 2 1 0 9 15 1 0 6 3 1 0 5 4 1 0 5 10 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 5 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 10 25 1 0 12 26 1 0 12 27 1 0 12 28 1 0 13 29 1 0 13 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 15 37 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. > 2014-07-04 > R427095 > B3LYP/6-31G* > 0.1136 debye > -584.801139172 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.6306 0.1118 64.6434 0.1362 89.8097 0.0527 103.0635 0.2009 134.4265 0.1248 147.4462 0.1005 168.5110 0.3392 176.4417 0.0973 181.1661 0.1039 215.5603 0.1842 286.7909 0.7558 296.0281 1.2113 301.9070 1.0617 323.4359 0.8528 368.4164 0.0766 381.9606 1.9970 401.1301 0.3341 436.5700 0.5454 445.9026 0.0167 451.6798 2.8334 508.7626 7.7759 530.5438 2.7900 560.9731 0.3475 594.3116 0.6421 640.4042 3.1246 660.1551 0.2828 707.1395 0.1466 753.2774 12.9775 780.3971 0.8376 796.1994 4.4965 856.3150 4.7099 869.4068 6.8506 911.5140 1.5292 925.0430 1.4093 963.9947 6.7664 969.5847 1.0900 972.1153 0.5560 983.5640 3.7878 986.3063 3.3013 995.3858 3.0854 1008.9971 0.4506 1012.4927 1.3884 1052.4892 0.7920 1072.5171 2.5347 1081.5488 1.5293 1092.6572 2.6479 1107.4292 4.1927 1109.2472 0.3541 1130.7757 5.2232 1153.6946 4.8286 1171.5411 3.6228 1197.0875 4.1314 1210.6135 3.1699 1220.9038 2.3216 1231.5238 1.9949 1269.1551 0.9327 1280.3559 5.9524 1315.2364 0.3510 1334.4584 4.5365 1354.0800 6.1407 1359.7650 9.7675 1369.4038 0.3906 1387.5191 1.3411 1395.9003 1.8723 1407.9204 2.0590 1434.5702 1.6992 1438.6113 7.8627 1442.3093 1.7304 1445.3709 0.6878 1448.6908 0.9814 1506.5549 4.6064 1507.4786 6.8471 1509.1933 3.1012 1515.5316 0.1823 1521.3677 3.8551 1523.2257 9.4447 1527.5400 11.0079 1529.0751 8.3138 1533.0821 2.9466 1548.4094 2.6869 1656.5080 0.2540 1724.5660 0.6410 1728.5785 2.9493 2952.1913 32.3556 3001.2571 20.8000 3005.1229 31.0140 3012.3560 39.0802 3023.4838 12.7295 3029.4717 42.8030 3030.2406 71.6358 3033.0884 47.8408 3045.5360 31.2993 3066.4829 30.6726 3068.5264 59.5538 3071.0887 29.7593 3076.4121 22.9557 3107.9625 35.6183 3112.2394 43.7750 3120.8708 18.8877 3131.7632 21.0975 3157.7482 6.8040 3160.1555 35.3067 3161.6508 25.6175 3180.4226 31.5308 3209.6567 14.2294 > 0.71597 GHz 0.58430 GHz 0.37962 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$