NIST 07301514253D 1 1.00000 -1796.68245 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. 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All rights reserved. > 2015-07-30 > R437384 > B3LYP/6-31G* > 1.6115 debye > -1796.68244590 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 2.6361 0.0026 5.6587 0.0019 6.1504 0.0266 8.6781 0.0303 10.5232 0.0028 14.0743 0.0177 16.8749 0.0286 18.9860 0.2144 20.9107 0.0240 22.6571 0.0375 26.4339 0.0933 31.4631 0.3773 35.1875 0.0042 37.7961 0.0628 40.1422 0.3333 43.2202 0.0135 45.7544 0.0510 49.8850 0.0624 56.1262 0.0862 59.0627 0.1195 66.8440 0.3749 72.1918 0.0483 73.4854 0.0649 82.3049 0.3353 83.7245 0.1098 86.1952 0.0550 87.9932 0.0344 93.4285 0.6072 102.5420 0.5809 103.0223 0.0623 111.0328 0.4557 121.5887 0.0828 128.4911 0.1722 132.2486 0.0096 136.2968 0.0349 139.3105 0.4816 143.2342 0.0864 145.9156 0.1062 150.3313 0.2297 156.4278 0.4918 163.7751 0.0516 166.4283 0.0433 171.1938 0.0404 171.3600 0.0780 189.8552 0.3197 197.6675 0.1904 200.0599 0.3005 215.6174 0.2558 225.0635 0.3683 228.8456 0.3264 233.3498 0.2272 249.7386 0.0020 252.4898 0.0776 256.8262 0.2470 276.5208 0.1920 291.7003 0.5913 293.3585 1.2477 297.5577 1.4518 300.1894 2.0604 314.6895 1.7243 326.6197 1.3131 339.8204 9.3607 343.0966 3.7413 363.8123 4.1732 366.1485 1.2157 392.0770 1.0390 402.5966 0.6988 417.5345 1.7620 433.5918 0.6305 450.4110 0.4013 459.6970 0.8377 474.9088 0.1579 485.1269 0.4170 499.7998 2.7782 502.8466 0.7878 514.3959 0.1843 528.3929 0.2656 538.6653 4.0319 553.9108 2.7573 565.4551 7.3944 567.0916 17.8807 583.4351 24.7642 599.3196 12.7176 607.1814 3.2334 698.3882 9.3996 726.4127 20.9255 734.8941 0.8508 736.0163 8.3739 737.9744 40.0202 738.6214 1.1507 738.9090 3.5638 741.7501 1.8011 744.5250 11.7649 749.7126 0.8947 753.2722 1.2889 755.9240 2.3944 761.6626 22.4994 765.6351 7.5102 767.9993 2.0460 785.1363 0.0116 787.9260 1.7130 796.7021 0.3155 811.7094 0.6519 835.1317 0.2816 849.3075 1.0313 852.6519 0.4326 868.8919 5.1983 875.0311 1.7922 885.6240 4.3521 891.4883 0.9699 897.7588 0.5253 904.7534 1.5304 911.1354 9.0341 926.1404 3.6811 934.7968 1.0487 936.9639 1.2307 946.3944 5.4324 955.1179 0.0890 962.2721 14.7606 963.2675 1.9718 971.4707 13.1221 976.6354 1.5792 976.9563 1.5581 984.7964 4.4028 990.3516 8.9463 996.4612 2.1946 1003.5958 7.4475 1004.9842 0.7354 1010.0627 11.0965 1016.1070 1.4729 1017.6765 0.1190 1018.8050 2.5851 1018.8527 0.5265 1020.2369 0.5054 1027.5415 1.4220 1029.9644 0.9986 1035.3957 1.4144 1039.4769 7.4147 1042.7125 6.1501 1045.6584 24.9687 1047.9387 1.2315 1052.3236 1.2086 1060.1780 0.2238 1061.6784 1.7177 1062.9822 2.8284 1067.2005 0.3651 1071.7248 0.0549 1072.5029 0.1616 1074.2759 0.0900 1075.2941 0.0581 1077.1696 0.4797 1079.0056 0.5724 1082.6565 0.4293 1086.5664 3.1746 1088.7823 10.8141 1092.3591 0.3555 1107.6732 4.9422 1113.0345 1.8781 1126.1140 5.9341 1131.1340 1.3898 1135.7961 0.3431 1140.3454 0.8586 1154.9533 1.6402 1159.4961 1.8587 1177.8908 1.9441 1182.4760 7.9526 1199.0766 440.4496 1213.2285 0.7846 1216.7522 47.9925 1222.8667 2.5326 1225.5071 5.6239 1233.0666 1.5440 1236.5259 2.5785 1244.0039 0.8182 1245.4695 9.6313 1254.4092 2.2133 1256.3699 0.9968 1258.9400 0.6220 1266.2097 1.2046 1270.6729 0.2091 1280.4391 0.5578 1286.6662 32.8921 1289.9248 41.1389 1298.2742 0.8535 1299.8826 12.3760 1301.0688 0.4818 1302.8280 2.0510 1305.1629 3.6022 1308.6576 11.4228 1314.7273 10.1896 1316.3532 0.0227 1316.6161 1.5535 1318.4571 0.5445 1320.2126 17.7880 1325.0146 1.1021 1328.5747 8.4105 1331.6511 5.1249 1337.4313 2.4631 1338.8082 0.5386 1339.9349 4.4085 1340.2682 0.1790 1340.9215 2.7245 1342.4056 2.9422 1344.1486 0.1500 1345.1420 1.7816 1349.9732 1.0055 1351.8090 1.0038 1352.6504 0.1721 1354.1205 1.3541 1355.5930 0.3508 1356.3656 0.2023 1358.1357 0.5857 1358.6387 0.6450 1359.6379 6.0194 1372.9903 6.3769 1375.1504 79.8816 1385.0841 15.1583 1392.0483 0.4444 1397.6544 10.0996 1404.3893 1.2713 1404.8904 1.9596 1412.3359 8.5618 1418.1061 0.2905 1419.7850 11.1282 1421.2868 3.9883 1422.7475 27.0508 1425.4266 0.7041 1425.6145 0.9381 1427.1247 0.9303 1427.7395 1.0340 1428.5397 0.6608 1440.5837 40.6247 1442.3783 1.0142 1442.8495 3.2803 1443.3391 3.0301 1444.7434 3.3328 1448.6879 5.4432 1451.2479 6.6939 1491.0052 12.1631 1494.9143 0.3049 1502.6122 1.3334 1509.3693 0.6594 1510.0224 4.5273 1512.5276 0.3547 1513.0939 2.3625 1513.5572 0.4285 1513.8679 4.8494 1513.9555 2.0952 1514.6785 0.9494 1515.6625 4.5821 1516.4893 0.6378 1517.4425 3.5665 1517.8674 2.0194 1518.6812 1.8892 1519.4992 5.6816 1519.6877 1.1534 1519.7328 0.9952 1520.7998 0.4165 1522.5639 0.3949 1525.9612 0.5623 1526.6479 2.4167 1530.2498 6.0682 1530.4070 1.3071 1530.7237 7.8718 1532.1098 1.7806 1534.0389 1.3610 1535.4897 5.5187 1537.9643 1.9119 1539.7208 7.2749 1540.9355 0.4491 1543.4494 2.2677 1545.4078 6.0879 1547.1848 1.4537 1723.2714 0.9184 1732.6188 0.4364 1742.0970 1.8178 1747.5915 1.2364 1819.0664 157.4398 3008.5605 30.6026 3008.6090 0.7997 3009.0946 0.3397 3010.1781 0.1838 3010.7212 0.0017 3011.8709 0.2900 3012.6058 0.2203 3012.9383 0.0438 3014.3603 17.3020 3015.2419 15.0800 3015.4416 0.6168 3016.5058 7.5578 3017.1954 7.7795 3019.2138 7.0369 3020.0393 27.9133 3020.2626 4.6486 3021.9360 4.5675 3022.2545 1.6716 3026.1432 4.4076 3026.3532 1.6653 3026.8104 25.3358 3028.7754 9.8513 3029.1398 361.3251 3030.6276 9.6049 3030.7401 6.0243 3031.7686 70.9105 3032.1604 0.2201 3034.3001 5.0550 3035.5247 5.9735 3039.3288 1.4174 3039.8811 4.9776 3041.3918 42.5112 3041.9977 8.7918 3044.1935 2.4682 3044.2254 24.0639 3044.7125 25.8197 3045.6116 11.6603 3047.4953 1.0844 3049.0760 16.9707 3049.8482 25.8894 3050.9114 9.7422 3051.8356 31.7022 3057.4112 55.0902 3057.8868 0.5697 3058.0702 16.2828 3059.0161 14.7542 3059.3801 22.0256 3062.0247 105.9884 3068.1257 1.4988 3070.0246 73.2956 3071.5685 41.2171 3072.0885 16.4810 3073.7656 3.3731 3075.9302 28.7042 3076.3387 57.1670 3079.8301 405.2562 3080.0845 31.5496 3083.2549 37.8908 3084.8084 7.5444 3086.2412 59.4075 3087.3372 58.2514 3095.7262 41.0388 3106.0181 71.6861 3107.4636 55.5202 3107.9985 34.3133 3110.4415 44.7825 3115.3062 47.5008 3122.8641 22.4611 3129.7296 17.8814 3137.3275 9.6228 3138.1433 4.5702 3139.1937 28.0242 3153.1155 35.7174 3156.9131 40.3585 3160.7055 43.3221 3161.4697 32.7363 > 0.08529 GHz 0.00672 GHz 0.00636 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$