NIST 07141514513D 1 1.00000 -771.97184 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 44 47 0 0 0 0 0 0 0 0999 V2000 -7.3324 -1.1633 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4403 0.1897 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 0.6820 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 -1.0769 1.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9526 -0.5453 0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1422 0.7610 0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 1.3648 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 1.5699 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6006 1.0638 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -0.4104 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6402 -1.1864 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -0.6489 0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 0.7867 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 1.3171 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 0.4820 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -0.9915 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 -1.4611 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 2.9548 1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 0.9629 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -0.8301 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5427 -1.2713 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3104 -1.4827 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0090 -1.9287 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8847 0.9301 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0922 0.1180 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 1.6827 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6558 0.0119 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 -0.4055 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 -2.0620 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 0.7611 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 2.3493 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 1.1747 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 1.6590 2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -2.2365 1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -1.1829 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 1.3105 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 2.3579 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 0.8511 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 0.5891 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -1.1207 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 -1.6193 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -2.5009 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -1.4471 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 3.3313 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 8 18 1 0 13 19 1 0 10 20 1 0 5 21 1 0 15 16 1 0 16 17 1 0 17 12 1 0 12 11 1 0 11 10 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 6 1 0 6 5 1 0 10 5 1 0 5 4 1 0 4 1 1 0 1 2 1 0 2 3 1 0 6 3 1 0 8 13 1 0 12 13 1 0 13 14 1 0 15 14 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 7 30 1 0 7 31 1 0 9 32 1 0 9 33 1 0 11 34 1 0 11 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 18 44 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 > R264092 > B3LYP/6-31G* > 1.8060 debye > -771.971843414 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 56.8201 0.0916 78.0429 0.4388 118.1524 0.0844 132.4741 0.0860 186.5320 1.1606 220.0323 0.2378 250.9413 9.6505 267.6369 1.6099 280.4312 0.7317 299.1008 6.2953 308.9188 12.8618 328.7096 1.1583 340.0064 102.2293 348.7798 0.9056 353.4884 7.4369 390.4556 1.6342 423.2702 2.3536 436.0329 1.6431 452.2969 4.8070 464.6259 0.8956 475.0611 1.2850 509.1488 1.0836 526.4339 2.3321 542.8804 0.4408 560.6715 3.5608 572.6611 0.9124 621.9637 2.4263 728.2089 4.7576 796.4955 1.0804 803.2099 3.5583 814.1817 5.4972 853.5260 0.6896 861.4775 2.6970 868.3236 3.5160 887.3091 1.3699 889.0489 0.4488 906.0772 0.3296 908.8412 2.2635 945.0959 0.7436 957.3114 2.7590 969.6365 9.0815 973.5501 10.0175 991.9837 6.4714 1001.7856 3.6166 1035.7574 5.3438 1051.2735 11.2123 1056.9197 7.2421 1069.1526 11.9510 1072.5020 24.4509 1085.1102 1.3196 1094.7239 9.6854 1103.6091 25.2305 1122.6334 56.3731 1129.2031 10.1537 1141.4357 6.6919 1147.8973 57.5066 1160.4749 25.6710 1175.6692 4.3968 1181.2582 16.9043 1190.8953 10.0997 1216.4426 19.1541 1224.7592 15.6043 1239.7956 12.5133 1252.7710 5.4694 1272.9302 5.1505 1289.1414 0.0758 1293.1629 5.6655 1307.1002 20.5845 1310.5616 6.3270 1316.4740 3.7766 1333.2243 18.7677 1338.6636 2.6866 1343.3949 22.2450 1347.5909 6.1813 1364.6792 8.5712 1374.4005 2.1828 1379.7767 9.4406 1387.0831 8.7320 1391.8483 5.1975 1394.8252 3.7010 1399.8973 8.0897 1402.7545 10.8099 1405.7928 2.9932 1408.6843 18.3729 1409.8952 18.5672 1422.4364 7.0566 1428.6007 29.6143 1450.4668 3.8417 1455.5749 4.5471 1503.1758 2.3931 1509.0906 4.4493 1510.7784 2.1508 1511.8848 5.3034 1515.1916 7.0255 1517.0208 11.0032 1522.2149 1.6433 1524.8243 0.9557 1530.3537 2.6698 1535.9308 2.7807 1540.1531 3.9755 2892.6471 45.7156 2894.6127 18.7296 2899.0000 17.2754 2907.0239 55.9270 2911.8462 179.9946 2970.2559 60.7636 3024.3090 27.4897 3028.2363 31.3323 3030.3710 14.8392 3041.4886 21.3674 3041.9824 19.6415 3042.7074 18.4155 3047.0462 18.8239 3054.4711 25.0657 3060.4520 2.3110 3064.5447 70.2268 3066.1134 69.6833 3066.8869 66.7260 3071.5594 49.0408 3076.0506 64.1275 3076.3196 39.6190 3084.6975 32.0575 3087.0756 59.8906 3090.3136 69.2350 3127.8399 20.1628 3741.7093 6.0898 > 0.77622 GHz 0.29076 GHz 0.26892 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$