NIST 08061511573D 1 1.00000 -1434.93275 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 81 81 0 0 0 0 0 0 0 0999 V2000 9.8593 4.6603 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 3.4928 2.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0031 5.7603 1.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3369 3.4375 3.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6024 2.4136 2.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8253 5.7164 2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5012 4.5628 3.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0545 2.2512 4.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3382 1.1967 1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7178 2.6607 2.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 1.8884 4.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9424 1.6453 4.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 0.3507 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2735 -0.7363 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1194 0.8927 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4544 -0.2232 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1782 -1.4095 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 0.7913 3.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 2.0713 3.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 0.8959 2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 5 10 2 0 0 0 0 6 36 1 0 0 0 0 6 7 2 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 5 1 0 0 0 0 13 39 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 9 1 0 0 0 0 15 42 1 0 0 0 0 16 44 1 0 0 0 0 16 15 1 0 0 0 0 17 46 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 11 1 0 0 0 0 20 53 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 32 31 1 0 0 0 0 33 81 1 0 0 0 0 34 1 1 0 0 0 0 35 3 1 0 0 0 0 38 13 1 0 0 0 0 40 13 1 0 0 0 0 41 14 1 0 0 0 0 43 15 1 0 0 0 0 45 16 1 0 0 0 0 47 17 1 0 0 0 0 49 18 1 0 0 0 0 52 19 1 0 0 0 0 54 20 1 0 0 0 0 55 21 1 0 0 0 0 58 22 1 0 0 0 0 59 23 1 0 0 0 0 62 24 1 0 0 0 0 63 25 1 0 0 0 0 66 26 1 0 0 0 0 67 27 1 0 0 0 0 70 28 1 0 0 0 0 71 29 1 0 0 0 0 74 30 1 0 0 0 0 75 31 1 0 0 0 0 78 32 1 0 0 0 0 79 33 1 0 0 0 0 80 33 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. > 2015-08-06 > U356817 > B3LYP/6-31G* > 8.1110 debye > -1434.93275350 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.4445 0.3519 14.1361 0.8782 15.9468 0.2508 22.2266 0.1726 29.1431 0.5863 31.8109 0.1667 37.7981 0.6250 39.5902 0.3762 46.2310 0.0382 53.3921 0.0363 61.6872 0.4614 63.0137 0.1926 66.6023 0.5331 73.8629 1.9323 87.8197 0.3034 93.1489 0.2557 97.1204 0.1375 102.5930 0.4985 110.7031 0.9197 111.0952 0.1174 120.8953 0.3206 129.8932 1.0351 131.2486 0.3399 142.3408 0.4148 143.9273 2.7146 154.5074 0.2537 157.4228 0.2342 162.8459 0.6524 168.4578 0.1106 174.1931 0.0021 179.7202 0.0018 193.3411 2.1651 217.1479 0.5083 230.7136 0.0261 241.4604 0.5986 247.4270 1.3515 249.5825 0.0016 250.2862 1.1946 260.7986 1.7298 276.1118 0.3319 304.4704 0.3233 334.4516 2.6501 343.6624 4.3760 370.0171 0.8713 372.8871 0.3854 381.7212 0.6944 403.0810 2.1165 412.3514 3.8532 442.9238 5.5041 445.6679 1.6882 459.9302 0.1781 485.4461 2.4376 513.6168 0.0911 521.5135 0.7580 532.7660 0.5225 575.8832 0.5515 609.8321 3.2746 646.2773 21.1909 653.4053 19.3909 696.0345 2.4238 736.4547 40.0555 739.5973 7.9014 739.6724 2.0436 739.8950 3.1651 740.6443 7.5344 743.7931 0.5756 751.2276 2.2768 764.2638 0.2932 783.5027 0.8631 788.3484 5.7714 798.4559 21.6432 803.1798 4.2849 807.3105 4.7818 811.9991 0.2528 814.1195 0.1802 846.2604 0.5224 885.4720 0.2207 904.1987 0.2309 904.8133 1.5184 928.2089 0.6245 937.7449 0.6086 967.8324 2.5822 972.0534 0.2486 975.9460 0.5877 977.0305 4.1666 985.5486 0.2980 989.8414 2.5135 998.0560 0.6151 1008.3496 0.3978 1009.8489 15.0791 1011.2331 4.3916 1014.7885 4.8643 1024.5116 3.6446 1026.5592 6.9686 1037.3678 13.4029 1039.2938 25.0785 1049.8683 0.4775 1050.3628 1.3595 1060.1645 2.1484 1070.1802 4.9086 1075.0163 0.5218 1075.9713 2.7935 1076.5763 8.7715 1077.3670 0.3476 1078.6561 0.0118 1079.7889 0.2365 1091.7734 9.8960 1102.8465 56.5937 1126.6778 4.6023 1148.2215 299.4718 1153.2900 3.9582 1159.5893 11.9488 1162.1328 42.6692 1189.2947 6.1552 1200.6492 0.5066 1206.0383 3.3255 1217.1128 2.7392 1222.6339 0.6084 1232.2106 2.4955 1238.4635 3.7181 1255.2609 2.9312 1257.9385 28.2649 1261.6623 58.7221 1276.8393 113.4323 1279.4245 1.3699 1285.9616 75.4999 1296.7540 390.0083 1303.6297 0.6408 1304.9244 50.6840 1315.1391 199.6052 1323.0348 13.4784 1328.0885 0.0891 1337.4315 6.3239 1337.9376 4.5953 1339.4962 0.1508 1341.8469 0.9781 1343.9208 1.8309 1346.5460 0.3835 1347.9785 20.1817 1348.5461 1.6120 1352.3911 0.6386 1352.9993 3.2460 1355.6978 1.3206 1358.0321 0.0136 1358.9910 0.3590 1375.7132 0.1445 1387.6390 3.8154 1392.7537 2.8447 1395.4381 0.8477 1411.9606 0.5021 1423.3810 0.5478 1427.5612 0.0780 1429.0024 0.3770 1430.2791 0.1156 1430.8214 5.1243 1431.2353 0.4275 1441.2680 5.0037 1441.3089 0.5745 1446.3642 6.3565 1453.1488 1.8287 1487.0983 3.0068 1512.9483 0.0344 1513.0151 0.0256 1514.5299 0.0026 1514.7904 0.2050 1515.9393 0.8423 1516.8211 0.4155 1517.2989 0.1514 1518.6865 0.1272 1519.1024 4.6652 1520.4061 0.1945 1523.3884 3.8435 1524.9271 9.3565 1527.6412 2.2144 1528.3356 0.2504 1529.6998 5.7226 1532.3033 0.9227 1536.5454 0.2823 1536.7904 6.3524 1539.4982 9.7871 1540.5123 0.8964 1543.5628 0.3538 1545.6658 0.9871 1546.8502 6.4414 1548.9988 0.6233 1625.7546 8.8285 1653.5013 6.0939 1812.2791 246.0336 1828.9773 351.0291 3009.5944 0.1206 3009.7649 0.0283 3010.9896 0.2150 3011.3850 0.4526 3012.5512 0.0727 3013.9857 0.1128 3014.5440 2.0318 3015.8213 2.5561 3018.0988 0.6763 3022.1140 1.5294 3022.6338 14.0311 3025.8459 0.6340 3028.6431 2.5975 3030.0401 356.9005 3030.8310 0.1753 3031.2147 0.4738 3032.2115 1.1424 3034.0601 0.5649 3036.7185 0.7528 3039.1350 22.3456 3039.8521 1.7139 3041.4351 44.4651 3043.8265 22.8859 3044.2670 1.4330 3047.1245 0.8317 3050.7939 0.2551 3052.8697 6.3408 3055.2836 56.6497 3057.7502 3.3408 3063.0547 43.8926 3064.3483 0.4057 3070.3449 15.8313 3075.4270 5.9421 3079.0708 323.8605 3085.5995 2.2716 3086.6015 41.2834 3100.3240 16.6809 3106.1823 66.7802 3107.1255 118.6888 3110.6024 29.1376 3110.6212 44.3372 3112.4718 55.7600 3113.1137 39.9004 3117.8992 33.0965 3194.7417 0.8408 3207.5733 10.6064 3218.9424 12.1780 3223.8169 10.0500 > 0.28105 GHz 0.01970 GHz 0.01916 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$