NIST 06061514243D 1 1.00000 -621.94796 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 37 37 0 0 0 0 0 0 0 0999 V2000 -8.0739 -0.1538 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6967 0.6308 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9628 1.9615 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4547 1.8181 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8401 0.7110 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5847 -0.5070 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9826 -0.9248 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4764 -1.7131 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 3.0399 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3233 0.6597 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 0.3402 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 0.1402 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4898 -0.1792 -3.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 0.8620 1.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 0.2842 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6304 -1.0814 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1533 0.4488 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7640 0.8047 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6298 0.0517 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2702 2.6633 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2529 2.4456 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 -0.0792 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6061 -1.7109 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 -1.3155 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -1.9685 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 -2.5952 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9632 -1.5129 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 3.2117 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 3.9343 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6341 2.9830 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2033 0.2247 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 0.5972 -4.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -0.2697 -3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -1.1197 -4.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 1.2507 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 -0.4417 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4624 0.0172 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 6 8 1 0 4 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 10 14 2 0 11 15 1 0 5 4 2 0 4 3 1 0 3 2 1 0 2 1 1 0 1 6 1 0 5 6 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 7 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 9 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 15 35 1 0 15 36 1 0 15 37 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. > 2015-06-06 > R325865 > B3LYP/6-31G* > 3.1764 debye > -621.947959824 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 33.3054 0.9357 52.5213 0.6305 63.2919 0.1057 95.3316 0.1631 110.8455 0.7701 134.8894 0.7430 137.2221 0.3292 143.6593 0.5626 158.0132 1.0171 216.3819 1.6125 236.0127 0.8627 249.7584 0.0856 260.1200 0.0512 264.0914 0.4408 287.5944 0.6925 317.4657 0.0098 325.0734 0.9989 346.1341 7.0234 374.8784 0.4448 393.5343 0.2995 412.9427 3.8435 418.0899 0.6386 443.9844 0.2015 484.5168 0.5267 485.4906 1.3388 534.6239 5.2071 582.9867 0.3326 661.3281 9.5665 702.9031 1.0479 725.8199 8.7959 790.4066 12.5491 838.5104 6.6348 876.2014 9.2195 883.9537 1.7509 898.7519 0.2179 916.6301 3.6642 948.6492 0.5101 953.4622 0.7104 977.4050 13.8982 999.2402 1.3235 1018.5729 1.0469 1022.9525 23.5603 1043.6149 0.2518 1066.8540 16.9247 1077.5344 5.6474 1078.0240 0.9105 1080.3865 0.2695 1089.1716 6.9903 1115.8244 2.6744 1155.5596 24.9566 1162.2397 6.7010 1204.1565 5.1869 1218.9767 1.7533 1238.2853 3.2932 1245.4458 2.3968 1278.1397 63.5930 1306.8627 55.7815 1320.7178 5.8298 1385.9499 0.0476 1393.1349 3.7287 1397.9228 4.7959 1406.6391 0.3939 1427.5454 5.8245 1441.5336 7.5913 1444.8497 2.0441 1449.0994 5.8000 1451.2767 3.3771 1502.8568 5.2331 1505.1999 2.2690 1507.6374 4.0543 1509.5653 3.5548 1510.8554 1.1624 1512.0739 10.1144 1513.1583 2.3321 1518.8202 13.1780 1520.2528 1.0642 1525.1883 3.0202 1528.9898 3.5339 1532.3950 5.9231 1539.0375 8.9646 1709.4189 8.2265 1715.1240 91.8808 1729.3841 108.2079 3002.3264 31.5027 3027.4536 25.2430 3029.6117 24.0619 3034.4309 23.0722 3036.1185 21.6631 3042.2747 12.7871 3048.0104 53.0900 3050.8145 31.1024 3063.4397 16.6250 3069.0716 50.5220 3072.4958 21.1927 3077.5811 15.1020 3082.5157 58.8058 3107.6046 35.4838 3113.4614 11.3173 3119.5696 14.0351 3123.4119 40.6457 3143.1588 23.5396 3143.5140 7.7462 3148.4527 20.3450 3156.4991 29.7604 3182.2053 12.1697 > 0.81397 GHz 0.44966 GHz 0.41081 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$