NIST 07011509123D 1 1.00000 -826.76174 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 65 64 0 0 0 0 0 0 0 0999 V2000 -0.0125 1.3118 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 2.3131 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 3.8256 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 4.1337 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 3.7277 -2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 4.0373 -3.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 3.6520 -4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 3.9270 -6.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 3.5461 -7.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 3.7874 -8.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 3.5485 -10.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 3.6235 -11.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 3.4888 -12.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 4.2050 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 4.6483 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 5.6874 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 4.5909 1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 4.7039 -10.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 2.1706 -10.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 4.4880 -11.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 0.9375 -9.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 0.2874 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 1.4564 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3803 1.3786 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 2.0785 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 2.1366 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 5.2130 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 3.6536 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 2.6542 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 4.2472 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 5.1099 -3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 3.5093 -3.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 2.5842 -4.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 4.1965 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 4.9928 -6.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 3.3755 -6.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 2.4893 -7.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 4.1167 -7.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 3.1621 -8.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 4.8258 -8.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 2.8528 -11.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 4.5823 -11.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 3.4643 -13.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 4.3309 -13.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 2.5674 -12.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 3.8619 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 3.6309 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 4.3111 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 5.6992 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 5.8218 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 6.0760 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 6.3189 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 5.1935 1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 4.9851 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0602 3.5712 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 4.9550 -9.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 5.5997 -10.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 2.0407 -11.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 2.1856 -9.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9307 5.4081 -11.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0411 4.2254 -12.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 3.6976 -10.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 0.0289 -9.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 0.9810 -8.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 0.8146 -10.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 5 6 1 0 11 12 1 0 1 2 1 0 12 13 1 0 6 7 1 0 3 14 1 0 3 4 1 0 3 15 1 0 7 8 1 0 14 16 1 0 15 17 1 0 8 9 1 0 11 18 1 0 4 5 1 0 11 19 1 0 9 10 1 0 18 20 1 0 2 3 1 0 19 21 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 2 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 8 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 10 39 1 0 10 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 19 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 20 62 1 0 21 63 1 0 21 64 1 0 21 65 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. > 2015-07-01 > R415097 > B3LYP/6-31G* > 0.0595 debye > -826.761743630 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.5193 0.0002 19.9744 0.0000 31.6239 0.0007 43.5640 0.0005 68.8304 0.0040 73.7358 0.0004 78.9143 0.0022 84.9935 0.0095 91.7279 0.0095 103.4540 0.0059 110.9541 0.0036 121.4303 0.0158 123.8069 0.0055 142.9830 0.0034 150.4324 0.0038 157.6364 0.0182 160.1601 0.0106 181.2253 0.0072 194.7634 0.0552 214.9666 0.0463 217.3309 0.0060 225.7954 0.0174 241.2150 0.0191 249.0739 0.0406 259.8692 0.0016 276.2336 0.0988 286.9125 0.0311 295.2295 0.0165 305.3032 0.0557 315.6278 0.1391 318.7027 0.1897 337.7980 0.2279 360.4219 0.0763 362.7374 0.0864 374.9971 0.3394 409.5245 0.2665 423.0778 0.2093 466.8659 0.4121 472.1093 0.6850 482.4868 1.0727 506.9511 0.7736 574.0812 0.8949 592.0871 0.5871 689.8353 0.4782 694.9905 0.0664 737.6343 3.8222 740.6766 0.8090 758.8225 0.5191 769.1164 2.8003 775.8919 0.7573 781.1686 5.4527 790.4347 3.7386 796.5522 1.0093 802.1297 2.1852 826.3783 1.0117 879.5175 1.1380 908.4638 4.1252 912.0995 1.6247 918.9774 3.1880 951.7679 7.1008 962.9197 3.9477 970.0196 0.9864 1013.2975 0.0620 1019.1477 0.1676 1019.9044 0.3340 1030.1642 0.9867 1030.7890 1.5180 1044.1510 1.0396 1049.4828 0.0635 1054.2943 0.4264 1055.0158 0.4753 1060.1917 0.4785 1062.7307 0.6155 1066.2570 0.5728 1071.5443 0.0793 1073.9004 0.2406 1076.2988 1.7216 1082.5681 2.1283 1090.3959 0.6273 1107.5346 0.7442 1121.3263 1.4202 1139.7951 0.1856 1146.2325 0.2710 1200.6803 3.4362 1206.6312 0.5897 1217.5224 1.0892 1220.0344 3.3541 1227.7701 0.9314 1236.7155 0.2428 1256.3980 1.2243 1271.5635 0.9014 1299.5849 0.5164 1311.2080 0.1804 1318.1239 0.1177 1323.3899 0.1803 1329.8029 0.5718 1334.5692 2.3738 1341.7121 0.6078 1343.7752 0.5955 1345.7977 1.4933 1355.2702 1.0287 1358.7323 2.7904 1362.9719 7.2927 1364.0735 1.3365 1381.9036 2.7944 1392.9080 2.4104 1394.5531 1.2429 1398.7995 0.9253 1404.6953 0.1916 1406.1721 0.2822 1415.6428 0.4553 1420.7878 0.5892 1425.6933 0.7676 1427.3113 0.3378 1437.9908 3.2831 1441.3229 2.0454 1441.6722 2.8427 1443.2394 2.7229 1445.4085 4.8460 1450.0631 4.3774 1507.0062 0.2186 1510.0609 0.7179 1513.3902 0.2329 1514.5998 0.3588 1514.9884 0.3245 1518.0113 0.7235 1519.5489 2.8335 1521.7168 3.6955 1523.6894 0.3458 1524.5545 1.8952 1525.8123 6.9753 1530.5486 3.2712 1531.6747 1.0331 1532.5179 3.1565 1535.7257 5.1705 1536.2994 2.3350 1536.6560 4.3187 1537.4236 2.5214 1539.9221 3.0384 1540.4042 4.1625 1542.2804 7.5908 1543.1413 1.0291 1545.4101 1.0684 1547.2062 0.1220 1549.2477 4.3579 3010.3523 1.9522 3010.9108 0.0209 3014.1223 0.7159 3019.9385 29.4190 3023.8517 3.7235 3024.1656 17.4660 3030.3686 53.2114 3031.8934 1.1955 3033.3264 8.1098 3034.1648 29.5541 3035.1179 54.3408 3038.1332 24.5076 3040.1923 1.2605 3041.8891 39.3721 3042.9648 20.9390 3045.7167 28.8487 3049.5416 8.4184 3050.2790 11.0719 3051.6994 21.6689 3051.9291 16.8001 3052.7090 36.8128 3054.0257 11.9146 3056.3536 40.2864 3058.7945 25.8287 3062.6229 8.1746 3065.0524 24.0410 3067.1490 26.0994 3069.6413 38.1441 3071.4375 62.8207 3079.0652 29.9196 3080.6315 35.2144 3086.3089 177.4744 3107.9689 35.6474 3110.1361 42.4329 3110.2736 22.4486 3111.0960 47.6945 3111.9864 25.4605 3112.3256 70.9108 3119.5027 52.3128 3120.7592 59.3585 3122.9429 82.1519 3124.5987 16.5416 3126.8376 52.8334 3143.3495 31.6178 > 0.69202 GHz 0.06349 GHz 0.06256 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$