NIST 07141514513D 1 1.00000 -1756.40616 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 53 55 0 0 1 0 0 0 0 0999 V2000 1.9314 4.6112 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 4.7106 1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 4.0010 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9457 3.7929 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 3.0874 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 3.1985 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4753 2.5352 -0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 1.2213 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 0.2993 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 0.4096 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 2.1850 -2.3444 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -0.4932 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -0.2590 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -1.1240 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -2.2512 -1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -2.4953 -2.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -1.6237 -2.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -3.1588 -1.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 -2.9612 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 0.5191 0.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -0.0804 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 0.1575 2.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -1.0202 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6184 0.7422 -1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 3.3486 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8141 3.0725 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3857 3.5122 1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1638 3.3737 2.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 3.7676 3.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5277 2.7351 2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 5.1552 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 5.3285 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 4.0588 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 3.6954 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.7139 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 0.0855 -2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 0.6075 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -0.9099 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0838 -3.3676 -3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -1.8254 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7862 -3.7936 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -2.9753 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -2.0158 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 -1.9492 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9494 -0.5896 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -1.2609 2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 3.1445 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 4.3978 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0558 2.0071 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 3.6360 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4449 1.7128 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1500 3.3008 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0137 2.7139 3.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 31 1 0 0 0 0 2 1 1 0 0 0 0 2 32 1 0 0 0 0 3 2 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 7 25 1 0 0 0 0 8 7 1 0 0 0 0 8 24 2 0 0 0 0 9 8 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 6 0 0 0 10 9 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 6 0 0 0 11 10 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 37 1 0 0 0 0 14 13 2 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 16 39 1 0 0 0 0 17 16 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 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. > 2015-07-14 > R255048 > B3LYP/6-31G* > 8.4613 debye > -1756.40615548 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.2464 0.3201 21.6471 0.0623 24.7219 0.3294 31.4899 1.3938 42.7681 0.7380 48.0278 2.8068 53.9566 0.1657 61.9285 3.6047 68.5723 1.8987 76.8189 7.9066 84.5855 2.0969 97.5274 0.5778 116.1202 1.3176 140.6532 0.8669 143.4593 1.3261 146.6422 2.0719 169.5435 0.5944 181.0456 1.1551 198.5488 2.2296 211.0473 3.1687 226.4870 1.7597 249.7776 0.3176 254.1418 0.3607 271.9102 0.9503 284.8149 4.5144 305.1357 0.1291 322.5544 0.4108 343.7723 1.5071 364.4754 0.6735 397.4539 1.8657 424.7905 2.3954 432.1847 0.7544 438.1535 1.5496 440.7854 4.8338 450.3849 6.8634 464.5906 4.7712 483.1913 1.7747 502.8738 9.2457 520.5210 3.3296 532.2408 3.7513 540.9904 2.7863 552.1199 18.0157 565.0732 0.7403 566.0177 9.1412 570.4746 7.4225 583.0060 3.5904 586.9972 5.4600 612.9705 6.6741 639.5954 8.4206 655.5588 1.6163 666.1894 5.7118 696.8267 3.6887 727.2958 6.1545 734.1046 8.7121 750.1918 9.1509 758.9109 40.9961 762.7162 23.7427 786.1410 12.5139 821.5556 3.6980 846.8478 6.8074 849.0276 4.9161 856.6034 46.2868 864.2978 7.1380 898.6505 8.4339 928.0262 0.8590 931.8747 7.0547 944.4435 11.0472 954.7998 17.1467 963.1058 0.6740 969.8085 0.0493 981.5882 27.8182 992.8287 29.0780 1023.5711 69.3580 1027.0718 59.0269 1029.5954 4.2921 1059.2510 17.8518 1065.0979 8.6933 1071.4602 12.2660 1073.7661 4.5532 1078.4367 46.4955 1089.7297 48.9666 1103.6171 36.2049 1117.5003 69.3914 1128.9306 253.7146 1135.1805 11.9225 1140.9647 48.1427 1164.5049 6.6186 1169.1962 51.9187 1185.4893 0.7821 1192.8604 0.8450 1200.7677 2.8407 1211.3517 27.7575 1218.4228 8.0968 1235.2949 142.4199 1247.6447 451.9007 1253.2122 305.2572 1276.8007 133.6065 1294.2907 124.3689 1299.9876 136.8757 1305.2914 27.4515 1320.3043 2.7209 1332.6045 1.2262 1341.4601 15.2806 1353.9377 50.1077 1374.0453 18.7262 1395.3788 52.8911 1420.8169 40.1271 1423.3931 12.6254 1432.0023 33.9937 1435.0617 8.1676 1444.0508 13.5275 1462.2591 0.3402 1489.1780 22.4396 1492.7897 9.1874 1499.5329 40.9511 1507.6474 16.8999 1509.4746 11.1908 1518.5497 14.9779 1519.9613 2.6278 1521.4166 5.8292 1526.7064 89.6551 1534.1810 75.0714 1538.8809 14.4538 1557.4837 257.6709 1626.6898 0.4933 1633.9720 9.2539 1647.6320 25.2096 1669.5782 13.1094 1852.4767 390.7701 1854.7353 228.7075 3025.5343 56.9930 3026.5965 51.6085 3060.3863 8.8051 3065.0928 46.9365 3075.1969 0.6375 3084.5787 42.1740 3088.8500 31.2468 3104.1884 16.6430 3121.9479 7.0790 3137.7502 3.7112 3161.1074 26.4010 3164.3007 5.1078 3169.7060 15.2126 3178.7912 5.7311 3184.9442 5.2356 3190.2397 0.2159 3198.3536 11.3890 3202.8008 11.8536 3214.1903 28.4500 3214.4940 4.9539 3230.0635 9.6414 3234.2904 0.6209 3235.2447 14.4260 > 0.27088 GHz 0.08576 GHz 0.07433 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$