NIST 07141514473D 1 1.00000 -664.70428 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 45 0 0 0 0 0 0 0 0999 V2000 6.3510 2.0326 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 1.9727 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 0.7382 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 -0.4506 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -0.3970 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 0.8430 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6044 0.8467 -0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 3.2086 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 -1.7465 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9548 3.3871 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 3.8256 -2.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 5.2897 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5836 2.9203 -3.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3375 -1.6634 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 -1.8772 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 -2.0673 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0605 -3.0647 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 0.6984 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9979 1.8453 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1874 0.4152 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8306 0.2520 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 2.9352 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3953 3.9097 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 3.7644 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 -2.4491 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6887 -2.2649 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -1.5532 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 4.1530 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0138 3.4337 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 3.7592 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1293 5.6293 -3.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 5.9565 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 5.4154 -2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4105 3.2322 -4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 1.8748 -3.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6650 2.9698 -3.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7055 -2.5425 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0812 -1.6753 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -0.9786 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7294 -2.1395 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4574 -1.2302 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 -2.9919 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6242 -3.2187 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7833 -2.9109 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5142 -3.9930 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 0 1 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 5 14 1 0 6 7 1 0 14 15 1 0 15 16 1 0 2 8 1 0 15 17 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 3 18 1 0 7 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 17 45 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. > 2015-07-14 > R200776 > B3LYP/6-31G* > 0.1841 debye > -664.704277502 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.1321 0.0238 51.4268 0.0226 54.8274 0.0053 58.0434 0.0064 90.2718 0.0260 104.0431 0.0696 135.6311 0.2532 152.9670 0.5180 155.6781 0.0344 169.4801 0.0834 194.2589 0.5592 210.9151 2.0256 234.2910 0.0040 235.1598 0.0947 259.3578 0.0722 271.6550 0.1888 278.2281 0.1281 288.4631 0.2871 305.4721 0.9165 319.0192 0.1901 334.0070 0.0923 358.3638 1.1442 367.1128 0.7101 398.1429 0.2274 407.7855 0.8466 417.5089 0.0383 436.1320 0.4714 468.1679 0.1295 521.7791 0.4471 537.7437 0.1299 554.5153 0.3967 561.1289 0.2238 575.0137 0.1147 632.8666 0.5795 746.2939 0.6676 758.8496 0.5239 826.6908 1.1378 828.6299 1.9042 835.7711 0.7874 877.1928 0.8234 882.0467 5.9095 909.3472 0.2644 936.7550 2.3705 938.5767 2.4659 947.8515 2.2359 957.6385 0.3837 969.7600 0.4633 975.7533 0.0359 976.5444 0.0811 1033.7781 9.6048 1043.7445 1.0330 1055.3221 4.3736 1062.1181 4.9218 1071.7840 2.1950 1072.8191 1.4851 1093.4525 5.9913 1137.8192 8.9193 1142.4405 1.9258 1149.5294 1.0777 1154.2685 0.4160 1201.3814 10.8071 1204.1650 12.7070 1230.0334 0.6932 1255.6892 0.5709 1272.6940 3.9469 1289.5478 0.8238 1312.6757 0.0153 1328.3627 8.3610 1331.7935 1.8466 1341.6681 0.8329 1385.6118 1.2626 1387.3814 1.1907 1390.4466 2.5455 1392.7221 0.3637 1425.6291 5.0422 1429.3831 3.7214 1438.4174 0.1376 1443.6399 2.3755 1444.0695 0.6169 1447.2949 1.1181 1447.6036 2.7905 1450.1251 4.2274 1483.6492 1.5251 1508.5470 3.4881 1515.2719 1.2693 1518.0633 5.0884 1519.2880 4.1688 1521.4160 3.4644 1521.9798 3.3415 1522.3999 1.2427 1526.0760 4.7946 1528.6516 5.3623 1533.8766 0.2024 1534.7298 15.9410 1535.8971 10.0953 1539.5812 1.6631 1540.5053 3.3998 1544.0125 21.2537 1556.8195 5.7441 1611.7920 0.1912 1653.6086 3.5069 3029.0304 7.2720 3034.3088 32.1364 3034.4328 25.4715 3036.6085 2.5845 3040.3109 34.6818 3040.6066 17.1443 3041.7535 37.6500 3045.4233 21.0086 3049.7220 7.9706 3052.5755 75.4160 3057.9457 27.2754 3085.9615 14.0384 3092.0515 4.7468 3093.6037 15.6622 3095.9016 11.9893 3096.6078 9.5488 3102.6349 31.4147 3104.1691 72.2647 3104.7200 55.3930 3107.3077 35.3169 3107.7847 50.1922 3109.9482 68.9462 3121.1870 32.1377 3122.9359 48.9648 3123.2596 2.9374 3126.9927 14.1615 3168.2518 31.3715 3183.1516 24.9338 > 0.73767 GHz 0.26795 GHz 0.21880 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$