NIST 06261509003D 1 1.00000 -1189.19370 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 53 55 0 0 0 0 0 0 0 0999 V2000 4.0463 1.9312 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.7836 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 1.5472 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 1.8275 -0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 1.5587 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 1.4251 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 1.1584 1.6823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.7067 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 1.4177 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 1.5443 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0088 1.7910 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 2.6356 2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 3.2218 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 2.9748 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 2.1487 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -0.1090 2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 0.0358 3.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -1.3306 4.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -1.2577 5.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -1.4110 6.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -0.8903 6.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 -1.2754 7.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 -1.7802 5.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 2.2651 -0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4167 1.5786 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6004 2.1387 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 0.6689 0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 1.8654 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 1.4705 3.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 1.9374 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -0.2719 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 0.5148 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 2.4142 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 0.8793 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.8390 3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4519 3.8755 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 3.4290 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0894 1.9648 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 -0.7672 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -0.6122 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 0.6881 4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 0.5234 3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 -1.9889 3.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 -1.8170 4.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -1.5804 6.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 0.1304 6.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -0.9479 7.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 -1.0645 4.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 -2.7739 4.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 -1.7925 5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4315 2.0655 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7282 3.1998 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4985 1.5851 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 20 22 2 0 20 23 1 0 1 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 2 0 11 10 1 0 10 8 1 0 8 9 1 0 9 5 1 0 5 4 1 0 4 1 2 0 1 2 1 0 2 3 2 0 3 6 1 0 7 6 1 0 5 6 2 0 2 28 1 0 3 29 1 0 4 30 1 0 8 31 1 0 8 32 1 0 9 33 1 0 9 34 1 0 12 35 1 0 13 36 1 0 14 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 21 45 1 0 21 46 1 0 21 47 1 0 23 48 1 0 23 49 1 0 23 50 1 0 26 51 1 0 26 52 1 0 26 53 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. > 2015-06-26 > R310848 > B3LYP/6-31G* > 4.8226 debye > -1189.19370070 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.6149 0.2624 19.4800 0.7596 23.6811 1.0327 31.4007 0.9808 37.3488 0.7961 55.4684 2.2324 56.8876 3.2296 63.5335 0.6491 85.5165 0.7116 89.5140 0.1053 99.0542 0.1838 113.3057 0.0538 124.3438 2.7496 127.3828 0.6733 151.1025 2.2410 169.6213 0.9980 180.1573 1.4816 205.6654 1.6668 219.8778 1.4566 236.1268 3.4821 250.0719 0.0365 259.4037 1.1398 284.0336 0.8007 326.5521 2.4577 348.7945 3.7218 361.8076 1.6474 371.5110 1.4151 378.1330 8.4867 411.9087 2.8308 429.8372 7.0251 441.4327 4.9325 464.5180 1.0235 467.6349 8.6889 484.6551 8.1901 500.0712 6.9419 535.7751 2.7594 557.7041 5.3727 570.2079 1.4788 574.7186 5.4843 589.7989 8.7522 592.5892 2.9109 606.6532 1.6484 618.8594 6.9404 642.9629 7.4459 674.4038 7.6760 705.1762 1.0006 731.9523 0.1439 752.8004 7.8817 753.0132 11.0321 764.9457 1.2010 772.1878 15.5980 781.8308 13.1011 804.0605 2.0330 834.2492 8.2376 840.7583 4.2684 870.7515 5.8767 891.0275 0.7843 901.8793 16.0740 911.5135 0.7497 941.4908 18.9963 946.2911 6.4177 954.9246 3.7860 959.9655 1.3849 976.8821 1.3527 987.9739 0.0318 1005.1101 2.3744 1015.2714 16.9979 1035.9740 123.8230 1040.5700 59.4453 1060.2559 0.9855 1061.2430 8.8817 1063.8268 6.8752 1072.9042 5.2117 1073.9301 8.0058 1080.9843 22.5907 1112.2900 14.8924 1137.2046 11.0189 1148.6021 28.9448 1163.8840 4.1318 1176.9215 151.7680 1188.5309 17.1825 1192.1362 0.4516 1199.5923 14.8965 1218.9865 14.5420 1228.6424 40.6227 1245.4548 44.3450 1247.9753 472.1116 1255.8162 367.7302 1261.9376 59.0225 1286.2595 28.0003 1297.5992 6.2961 1301.8542 6.8822 1319.2459 10.2534 1325.9307 51.0587 1341.8530 18.8357 1344.1858 1.6748 1356.3664 7.1866 1375.0402 4.3578 1393.0715 5.2393 1400.6768 0.4918 1409.9997 6.7082 1420.3981 0.9527 1423.0856 70.1488 1432.2451 77.6386 1445.8225 80.1379 1462.3343 27.2743 1468.8910 89.7936 1498.9350 9.1941 1499.1234 7.2107 1500.0681 12.8669 1504.7464 8.3527 1506.0679 12.4794 1510.7067 1.5771 1518.7330 6.7725 1519.4654 5.4520 1525.9169 2.3841 1530.7431 12.2836 1536.9985 15.7473 1538.1974 168.4633 1543.0528 91.3704 1549.2861 17.9956 1624.3885 0.6531 1635.9489 2.3747 1656.5221 0.8682 1667.2956 6.3987 1765.7214 361.6978 1848.5126 204.4899 2968.4621 50.5105 3024.3940 20.6273 3034.2762 23.7219 3040.8530 43.8270 3046.3732 15.2147 3056.3485 17.6276 3057.7124 4.6058 3065.9372 43.1054 3072.5259 2.0271 3083.5630 35.7022 3088.2028 9.2746 3091.9606 30.2670 3103.9807 26.0049 3118.3497 17.4111 3122.0549 37.0240 3134.8142 5.1587 3175.6667 8.6096 3176.9800 9.3459 3184.7896 8.6140 3190.1175 9.1355 3190.8037 1.4928 3194.0752 11.6550 3200.9065 9.9208 3204.2290 33.2767 3216.2090 13.2991 3247.1786 3.5000 > 0.24048 GHz 0.09497 GHz 0.07267 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$