NIST 07061511293D 1 1.00000 -1144.48236 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. 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All rights reserved. > 2015-07-06 > 103225-02-1 > B3LYP/6-31G* > 3.7677 debye > -1144.48235847 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.6640 0.2029 8.9245 0.1959 15.8332 0.3028 22.3235 0.0527 24.9681 0.2769 30.6691 0.1921 42.0467 0.0321 43.9832 0.1152 50.2787 0.0761 60.1298 0.4344 69.2253 0.0557 77.7909 0.1073 80.3385 0.4539 93.3796 0.3232 102.0232 0.4431 111.1931 0.0825 118.7168 0.7835 120.4724 1.5146 132.5161 0.9659 137.3291 0.5234 149.5082 0.8925 157.1697 0.0067 164.2361 0.3745 171.2627 0.0007 175.0126 1.3222 179.2378 0.5840 187.8235 3.3466 210.0876 1.4834 225.6226 0.6305 247.2233 0.0027 263.3049 0.4244 294.2119 0.4891 329.2879 0.9552 354.1556 0.4202 373.6612 2.5197 390.9699 0.4609 407.8456 0.8360 418.5008 1.8643 453.5580 2.7697 475.7688 1.5926 488.5617 2.2837 518.3354 1.1316 520.7972 0.3503 589.6594 0.4894 640.3023 45.0804 682.1093 2.1429 718.2530 22.1378 737.4209 0.2780 737.5164 0.0397 738.1054 10.9910 739.4445 0.1592 743.7945 1.5121 752.0736 0.0628 764.7058 1.7139 767.3382 1.7720 774.8914 10.4994 783.8927 0.0357 809.8286 0.3183 838.9283 0.2771 860.4216 17.3366 873.5530 0.5824 898.8574 1.4720 904.1089 1.5207 910.5267 0.0745 948.3993 0.4222 982.9179 0.7838 984.6034 0.6362 986.3716 0.0107 987.0678 0.3695 997.2955 0.3770 1000.6407 2.0483 1010.7670 0.4902 1013.0349 2.7818 1019.5504 3.6280 1024.6660 4.6181 1029.3378 17.0680 1042.4759 6.0833 1049.3098 1.0026 1050.6872 2.0508 1060.6056 0.3191 1064.1031 1.0167 1065.5205 0.3641 1068.1703 0.3636 1070.7018 0.4865 1071.8387 0.0264 1071.9137 0.2474 1074.3195 0.0500 1097.5148 4.3055 1097.8538 20.3870 1117.0759 23.3633 1128.8717 14.1079 1142.6043 185.1612 1153.1819 0.2272 1205.7134 4.4454 1220.5140 0.9795 1223.6525 2.4070 1233.4963 2.3697 1244.8248 1.5370 1250.7443 11.5317 1253.9150 4.5151 1266.7211 0.5743 1270.0657 18.2130 1288.0276 81.3480 1288.5830 7.4130 1296.2176 79.8715 1304.2420 193.8861 1310.4520 3.6577 1312.1035 144.6007 1326.1268 21.0023 1332.3836 1.9326 1333.9157 0.9107 1337.0183 4.7374 1339.4238 3.4541 1341.3458 1.5891 1346.7115 0.2738 1347.7368 1.8596 1352.1009 0.0904 1353.9206 0.0931 1354.6873 0.4874 1356.5652 0.0168 1357.3097 0.2309 1365.0826 8.7639 1374.6527 1.7333 1391.6698 0.2675 1407.2678 0.6791 1418.3932 0.4461 1424.3742 0.0230 1425.3122 0.3495 1426.4739 0.1605 1428.2940 0.0182 1428.6471 0.2645 1439.5266 7.2037 1441.1645 0.9856 1454.7022 25.1064 1511.6830 0.0107 1511.7053 0.0012 1513.1463 0.0222 1513.2286 0.0159 1515.0055 0.1011 1515.4641 0.0189 1517.2327 0.1221 1517.6479 0.0585 1519.6569 0.4413 1522.4529 0.3122 1525.9406 0.9488 1529.4791 5.7552 1529.7736 0.2213 1533.6552 1.6519 1537.1622 1.0193 1538.9066 2.5872 1541.1056 1.0314 1543.6531 0.0221 1545.4590 4.0451 1546.7441 3.8821 1612.3759 17.5419 1649.8388 8.2299 1820.5973 311.2440 3008.0466 0.0019 3008.3898 0.1254 3009.4036 0.0923 3009.9559 0.0461 3011.1085 0.4559 3011.9912 0.3071 3013.0712 0.0769 3014.0621 0.4270 3015.6246 0.0251 3015.8827 2.6762 3019.2864 0.3613 3022.9168 1.9492 3026.1511 0.1066 3028.5270 0.5282 3029.7338 431.4126 3030.4694 0.6107 3030.5862 1.2409 3030.9767 0.4904 3031.9879 0.0656 3033.8408 0.0533 3036.4788 0.5006 3039.2459 0.5383 3041.0934 45.2665 3043.7526 0.4717 3047.6906 3.3347 3048.7889 0.3963 3054.8103 0.0476 3056.4502 60.3217 3060.8647 2.9540 3066.5529 0.6385 3071.6668 19.2002 3075.9344 3.6469 3078.8935 399.6353 3088.6861 37.2587 3105.8105 70.9205 3110.5097 45.8008 3117.3249 51.5695 3177.2909 26.5187 3181.8625 19.3635 3218.3085 9.3466 3228.1374 3.5367 > 0.78209 GHz 0.01864 GHz 0.01841 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$