NIST 07271509293D 1 1.00000 -1524.89364 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. 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All rights reserved. > 2015-07-27 > R407348 > B3LYP/6-31G* > 2.6977 debye > -1524.89363980 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 3.7107 0.0137 7.1555 0.1436 7.4486 0.0421 8.9453 0.0543 14.2178 0.0277 16.1700 2.6923 18.4793 1.8746 22.8291 0.1382 27.6049 0.0116 30.3702 0.0127 31.1610 0.0193 35.1807 0.0041 40.9827 0.1611 47.6940 0.1174 49.4364 0.4069 57.8292 0.0855 59.9558 0.0943 61.6016 0.2319 67.8561 0.2958 72.9016 0.1304 76.1104 0.0239 82.1980 0.1522 94.6589 0.0052 99.2063 0.1036 103.2711 0.0295 104.1757 0.1095 112.8441 0.1289 116.4001 0.4934 123.3102 0.4907 126.8980 0.0462 131.8154 0.1315 139.2538 0.0578 141.1398 0.0536 144.0704 0.3853 145.9893 0.2216 147.9517 0.1349 149.2535 0.3476 156.8081 0.1200 171.8479 0.3455 179.9881 0.5271 184.3647 0.1074 205.6124 0.3956 216.2792 0.8512 235.0990 1.2824 257.0251 0.6442 258.1118 1.6777 259.4320 0.8474 272.5552 0.4559 290.2133 0.4149 297.7400 0.3263 299.2337 0.6641 303.1936 0.5304 306.4038 0.4745 335.0207 3.1192 340.6082 1.5484 350.8008 0.9505 367.8253 0.3435 382.9263 1.3170 400.4422 1.4313 425.7389 1.8488 442.3840 0.3249 452.5121 0.1475 457.2606 0.6184 476.1414 0.0642 481.5312 1.3165 488.7799 2.5181 503.4168 1.7456 513.3328 1.6208 534.2669 0.4410 554.4713 0.3682 561.7983 0.4289 564.8814 0.2199 602.4556 10.0672 728.8920 3.9459 740.3834 1.8019 740.4451 0.2653 740.6096 7.3412 741.8869 2.2891 752.0457 0.4589 753.6768 0.0895 757.3958 0.1715 762.3799 0.4049 774.3554 3.3920 776.5785 0.6547 789.5095 1.1031 805.5547 0.5506 809.7547 0.7988 819.7247 1.0029 823.7690 0.6198 831.2323 1.8079 835.0478 0.3386 844.6888 1.5328 851.8976 0.1301 862.0905 1.0597 883.7085 0.4987 918.4919 0.9951 925.5977 2.0054 940.2732 0.0522 946.4474 10.4440 948.8869 0.3457 949.9293 7.7892 953.9695 0.3201 981.4291 1.5779 986.7435 0.6414 996.7018 0.7113 998.5857 0.1411 1001.7150 0.4140 1004.1044 0.5924 1009.6819 1.0417 1011.5731 1.9248 1015.0543 19.3806 1015.3704 26.0548 1016.3724 11.7031 1017.0978 14.5578 1018.5224 14.5358 1021.1383 9.9449 1024.9975 8.1628 1031.6030 0.8111 1034.8443 1.1371 1044.9311 0.0384 1052.0002 0.2079 1056.4971 1.5107 1065.1439 0.1591 1065.7717 0.0856 1066.3707 0.0376 1071.6692 3.7418 1074.6503 2.0268 1079.0258 8.9233 1082.4571 0.6688 1084.6378 18.1441 1092.6680 3.3661 1094.2960 0.4931 1095.7029 0.1569 1104.6811 3.8716 1106.4100 1.5632 1106.5857 1.5477 1112.8637 0.2541 1117.8479 0.4759 1123.4943 0.2886 1130.5678 0.1303 1139.7702 1.5490 1163.8885 0.5138 1188.9244 69.7581 1190.8063 1.5254 1195.1875 1.7763 1202.8294 1.7237 1209.6155 0.3811 1219.7773 2.6597 1242.8552 9.2669 1243.4821 11.4770 1245.0319 0.1529 1248.5263 0.2779 1256.3574 2.4538 1262.5597 1.5380 1264.3029 0.9362 1270.2676 1.9072 1273.3704 0.5150 1278.0477 0.1066 1298.2307 0.7575 1301.6848 2.4680 1302.3643 7.0795 1305.3287 0.7458 1313.0877 4.3057 1315.9759 1.6796 1319.0282 0.1105 1320.1888 1.7570 1321.4088 13.3181 1325.6544 2.3729 1335.3568 0.3796 1337.1198 1.9331 1338.2266 1.2368 1340.5856 0.8505 1342.2181 1.0363 1342.8839 0.1899 1344.8427 0.5583 1345.4640 0.3444 1346.1499 1.9988 1348.0994 8.9024 1348.8261 0.3981 1351.8515 1.0740 1352.5874 0.8428 1354.3983 0.2969 1355.6301 0.6057 1356.8892 0.0637 1358.0982 1.1354 1365.3256 0.7412 1372.3922 2.6276 1381.9202 4.9616 1390.0976 3.1298 1395.6298 5.1303 1396.6227 2.1091 1400.7781 1.9558 1402.8273 0.8308 1406.0085 12.3247 1408.9848 0.1269 1411.8553 10.0047 1413.3249 5.6944 1415.4888 2.8111 1417.9068 28.6872 1420.0902 0.1561 1421.1823 0.3451 1422.0359 0.1448 1425.5068 7.0728 1425.5711 7.6221 1442.6848 3.6123 1482.8702 3.4808 1496.9636 16.1160 1504.1240 7.0997 1506.7695 1.9539 1507.1101 9.8654 1507.2995 0.5501 1507.5998 0.6394 1508.9915 1.8784 1509.6087 3.1181 1509.9829 2.1007 1510.6055 0.3773 1513.6235 0.3707 1513.8062 1.1535 1514.6594 3.2447 1514.8911 0.2217 1515.2360 0.1273 1515.7106 0.1416 1517.4105 0.1721 1519.3981 0.9605 1522.8798 0.4074 1526.4404 0.0486 1526.4789 0.5189 1527.3604 0.3407 1532.4225 4.2931 1537.8182 1.8348 1538.4994 3.9003 1539.9512 2.7058 1540.0850 3.9573 1540.2878 2.9101 1540.8765 3.6980 1749.6835 0.5804 1753.7071 0.0001 1753.9737 0.0027 1754.3462 0.0028 1814.6430 122.8628 3002.1704 28.2746 3004.4913 17.4013 3004.5828 25.1960 3005.5978 19.6644 3006.2435 26.6577 3006.3721 32.8314 3007.0169 1.0914 3007.1734 3.2355 3009.9356 1.6559 3010.8304 5.4633 3011.2424 17.5637 3013.6467 29.5792 3014.0457 11.1808 3014.1189 14.1436 3016.5649 26.7700 3019.9399 66.0801 3021.4691 26.7738 3021.5184 0.5473 3021.5836 0.9794 3021.6493 0.9583 3024.1779 22.3533 3026.7779 34.1802 3028.0530 59.1377 3028.1139 57.8864 3029.1278 114.9977 3037.2329 13.2199 3037.4680 1.3900 3039.2554 22.9278 3039.4543 24.2706 3040.9584 6.5660 3043.8621 26.5929 3045.3968 1.6857 3049.3797 20.7320 3049.5775 11.1224 3049.6395 4.7257 3049.7317 45.9847 3049.9936 4.8355 3053.1044 1.2063 3053.9947 55.2012 3054.2643 3.0758 3054.9553 41.0914 3055.1276 20.4646 3055.4402 9.4648 3059.6069 37.1068 3064.9809 72.1494 3069.3435 0.1621 3069.8193 0.2167 3070.1928 0.4809 3074.8054 39.6246 3080.8776 100.4127 3081.2127 120.7130 3081.5355 136.6794 3095.2057 59.5575 3104.9129 56.0762 3106.0631 43.5918 3106.5562 16.6069 3118.9600 46.7816 3119.5413 8.7418 3121.0229 0.2842 3121.5845 2.0791 3121.6023 0.2129 3125.6179 54.7346 3126.6671 48.9212 3127.1805 83.3924 3127.2682 74.4378 3164.8172 12.0861 > 0.17444 GHz 0.00661 GHz 0.00650 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$