NIST 07011505343D 1 1.00000 -769.39573 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 36 0 0 0 0 0 0 0 0999 V2000 6.3913 4.2298 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5819 3.8015 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4181 2.8380 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0567 3.6629 2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 3.8224 3.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9187 2.6768 3.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 2.2346 2.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4424 2.1908 4.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8383 1.2365 3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3807 0.7565 4.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 1.2227 5.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 2.9138 4.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 4.6301 3.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 2.8486 5.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 3.6777 5.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 4.5793 4.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 3.6396 6.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 5.3973 4.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 4.4479 6.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 5.3355 5.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 4.9901 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8406 4.2508 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3191 2.5403 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 0.8515 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9572 -0.0055 5.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8666 0.8112 6.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 5.3164 2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 2.1705 6.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 2.9566 7.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 6.0788 4.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 4.4057 7.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 5.9691 5.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 7 2 0 0 0 0 3 23 1 0 0 0 0 4 1 1 0 0 0 0 4 6 2 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 8 2 0 0 0 0 11 26 1 0 0 0 0 12 5 1 0 0 0 0 12 14 2 0 0 0 0 13 5 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 13 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 16 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 18 1 0 0 0 0 20 32 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. > 2015-07-01 > 207-08-9 > B3LYP/6-31G* > 0.2848 debye > -769.395729601 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.0225 0.7145 82.3837 0.0000 143.7395 0.0555 167.0243 0.2021 175.8377 1.6826 213.9672 0.0000 284.6176 0.0000 291.6497 0.0046 318.7793 0.4752 335.7824 1.3903 423.2522 0.0038 461.3138 0.5079 464.8527 0.0001 472.7212 0.3571 488.0266 7.7707 505.6002 0.1375 548.9182 0.0012 562.4889 5.4527 563.5072 0.0004 596.6451 0.6889 615.3289 5.2090 638.4701 0.0066 639.4876 2.1316 684.3468 0.0298 697.8514 0.7341 742.5316 0.0010 763.1680 38.8731 773.0129 0.0002 779.5057 0.1316 791.5880 28.5844 798.4397 0.0063 815.8063 1.1572 845.1877 50.9288 865.7742 0.0003 887.0850 1.0605 893.8348 23.2281 906.6401 0.0015 918.2402 0.0483 918.4064 0.0948 942.2117 0.5003 954.1540 4.0423 954.8051 0.1991 966.4909 0.0000 976.9958 1.0661 986.5055 0.0000 1043.3156 0.6602 1053.6736 3.4178 1070.5668 2.2489 1115.7570 1.0627 1122.3710 3.3911 1169.2378 0.0770 1187.7593 0.0187 1189.3547 0.6079 1211.9997 1.0891 1228.7364 1.1690 1245.0508 3.3446 1250.8542 0.3952 1267.7201 0.3611 1292.4502 6.4534 1304.4274 0.2237 1372.2868 1.2237 1382.6205 1.1740 1403.9325 0.0535 1409.5621 0.2010 1448.1213 0.5108 1454.0994 1.6873 1472.1166 16.1940 1486.1946 0.2169 1492.8617 54.1292 1515.3708 2.4077 1538.3200 9.0471 1556.1253 4.3593 1632.5846 0.0662 1653.1269 6.1011 1658.0688 1.6653 1668.5944 1.6022 1672.2400 1.0165 1686.8799 0.0026 3175.9488 0.0738 3178.5163 0.4350 3179.4587 22.8194 3181.0862 0.0471 3181.7079 0.4443 3182.9098 0.0296 3191.5733 1.7338 3192.4309 31.9092 3195.1685 33.5015 3204.8226 53.3484 3205.8122 34.9924 3208.6522 41.9783 > 0.89883 GHz 0.21731 GHz 0.17500 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$