NIST 07141514513D 1 1.00000 -702.98803 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 47 46 0 0 0 0 0 0 0 0999 V2000 4.9693 0.3162 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 1.0114 2.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 0.2648 2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 0.6880 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7056 2.0285 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8065 1.9309 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2981 1.4587 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 1.0192 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 0.3313 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 1.0327 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 0.3297 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4037 1.3549 -1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 1.0914 -2.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 0.6444 -2.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8947 0.9075 -2.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0001 0.8004 -3.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4827 0.3621 -5.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 0.2622 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -0.7244 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 1.0843 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 2.0414 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 -0.7528 2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8976 -0.0145 2.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 2.6972 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1392 2.5089 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2811 2.9160 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5954 1.2496 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 0.4833 -0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5212 2.1534 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 1.0662 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 2.0624 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 0.2850 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.7114 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 1.0805 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 2.0738 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 0.2674 -3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -0.6885 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9062 2.3288 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1744 0.6512 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 2.1453 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3902 -0.0654 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1262 1.6131 -3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5069 1.7716 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7653 0.0913 -3.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2950 0.2990 -5.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0040 -0.6236 -5.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7390 1.0696 -5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 12 1 0 11 13 1 0 13 14 2 0 12 15 1 0 15 16 1 0 16 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 8 31 1 0 9 32 1 0 9 33 1 0 10 34 1 0 10 35 1 0 11 36 1 0 11 37 1 0 12 38 1 0 12 39 1 0 13 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 17 46 1 0 17 47 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 > R265679 > B3LYP/6-31G* > 2.9824 debye > -702.988034780 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.3670 0.0804 25.2335 2.3237 26.8782 0.6396 34.6784 1.5877 47.3427 2.5617 50.3608 0.1976 66.6894 0.2613 80.0563 1.3339 87.8430 1.4203 93.8361 0.0244 113.2364 0.0749 131.7579 0.0252 143.0445 0.2294 148.8356 0.1365 156.0323 0.0361 180.4872 0.5000 213.2647 0.2770 232.8741 0.2079 248.2255 0.0002 261.9945 0.1692 276.8933 0.6096 290.7484 0.0717 344.4562 0.3027 407.4669 1.4098 420.4147 1.1299 442.8032 0.1046 477.9607 0.9854 520.3829 5.8021 539.0021 13.6338 611.2240 3.2687 730.0049 23.1779 739.2984 2.5162 739.4594 5.5405 750.8447 0.4296 752.6919 2.8210 791.9476 1.2399 797.1031 1.6499 841.9950 1.5923 864.5561 3.2522 881.5472 0.5250 910.2964 3.6267 914.5001 0.9463 943.7598 0.5569 976.7696 8.3686 986.4715 5.9512 1000.7784 2.0873 1015.7994 0.5781 1019.1542 0.8242 1023.6431 2.1017 1034.6742 2.9300 1041.7011 0.9060 1049.4573 8.0293 1057.1050 2.5498 1063.6873 6.2370 1068.4178 0.1014 1074.0182 0.0222 1084.2082 1.0107 1118.5666 3.4196 1124.0562 0.6501 1143.0955 4.1275 1177.7140 14.9943 1193.7794 1.3946 1229.4017 0.2845 1240.1010 0.1572 1241.7638 1.2280 1258.2725 3.2151 1280.7054 2.3861 1287.1152 3.9193 1294.2961 3.2738 1303.1651 0.4278 1315.6613 2.8066 1332.7621 1.4268 1336.7505 1.0993 1338.9914 0.7117 1340.4888 0.2047 1343.3825 0.7281 1346.5232 0.1183 1351.0920 0.3520 1351.9047 0.2973 1369.7761 8.7824 1385.4088 2.2387 1390.8519 3.0941 1412.9988 1.2127 1419.9798 3.6181 1423.3549 0.1969 1425.2899 1.8924 1440.6512 1.4358 1443.5492 5.7191 1457.9329 6.9177 1493.5445 2.7981 1504.4964 0.5843 1513.8523 1.3696 1514.7127 0.2782 1514.8613 0.2010 1516.1368 0.7978 1518.2755 0.3871 1520.5978 3.7197 1526.5288 1.1446 1529.6304 5.8878 1530.8061 0.0954 1536.6143 0.2479 1541.3346 4.1796 1543.5815 4.4356 1742.5462 0.6006 1836.3375 208.0713 2879.0788 121.2121 3009.7876 0.0846 3010.2324 13.8659 3011.5547 1.8282 3013.9298 13.1377 3015.2657 8.9220 3018.8396 0.1367 3019.1606 24.7589 3019.9395 4.8404 3025.6976 5.2058 3026.5258 5.1991 3028.7365 132.4834 3032.0779 101.4185 3032.5411 30.7679 3038.7583 0.7529 3040.9376 39.3004 3042.7226 6.9348 3050.3719 9.2541 3051.1270 9.4533 3063.6989 10.5133 3064.8532 2.9903 3074.5342 41.1253 3077.5033 110.6903 3081.9416 52.3187 3093.9432 68.9179 3105.4131 69.9000 3110.6070 47.7344 3111.4794 30.4893 3118.6114 16.3801 3142.7562 59.1991 > 0.36652 GHz 0.12773 GHz 0.09776 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$