NIST 07281410303D 1 1.00000 -669.06017 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 1 V2000 2.4485 1.4870 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 1.5874 0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 2.4896 1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 0.1285 1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -3.5510 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -2.3015 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -4.5657 2.4492 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -2.0880 2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 -1.2884 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 0.5985 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 0.1165 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3662 1.1478 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5183 0.2055 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -0.0791 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -0.8809 2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -2.8659 2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -1.4553 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8918 -0.2296 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 -0.8490 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 0.8859 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 1.0364 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 2.1991 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 0.6055 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 -0.7528 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 0.7225 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 -0.7155 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 1 4 1 0 2 10 1 0 5 6 1 0 5 7 3 0 10 11 1 0 11 13 1 0 13 12 1 0 10 12 1 0 4 14 1 0 14 9 2 0 9 6 1 0 6 8 2 0 8 15 1 0 4 15 2 0 8 16 1 0 9 17 1 0 10 18 1 0 11 19 1 0 11 20 1 0 12 21 1 0 12 22 1 0 13 23 1 0 13 24 1 0 14 25 1 0 15 26 1 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. > 2014-07-28 > U292447 > B3LYP/6-31G* > 3.9599 debye > -669.060166922 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.4985 0.1076 41.1948 0.4949 56.8490 0.4866 72.0006 5.7066 109.5123 1.9349 128.4348 7.7258 162.8974 1.4707 221.7546 0.0030 239.8113 1.2977 314.8373 2.5562 350.8455 4.1492 364.8713 4.3304 415.0061 0.3715 415.3779 0.1009 522.3846 10.3452 545.1155 5.7705 560.4810 4.2016 594.7172 5.9248 609.7669 2.2506 655.8310 1.7569 707.0638 17.6376 720.5515 6.5892 775.2378 20.2834 794.1954 1.8362 797.1405 6.4456 835.2356 12.5946 862.8590 3.8067 876.1304 31.4447 920.2489 0.2285 928.4447 1.0656 956.7250 2.2656 981.5743 16.1265 983.2247 2.2440 988.2617 0.6211 1039.1493 14.8393 1066.6981 4.4058 1077.8028 17.9915 1135.2076 283.7176 1147.2255 15.0098 1169.0999 5.6490 1208.3290 1.4289 1212.2787 16.9193 1230.4384 0.7294 1255.2266 59.4073 1261.6626 1.8533 1271.4505 1.4275 1290.2662 118.8916 1295.7559 392.9853 1313.8107 5.1188 1340.5351 5.4977 1347.0427 7.6621 1412.7262 27.3696 1447.7663 13.5230 1502.4155 2.1184 1516.4420 3.2259 1540.0692 4.5350 1549.8007 1.1751 1609.6128 1.8542 1665.0316 4.5645 1816.8295 314.0877 2350.4608 21.4505 3074.1131 34.9860 3083.8055 22.2836 3087.7416 24.4791 3101.3717 9.7096 3126.9641 11.7542 3134.6024 14.6274 3148.4532 49.5490 3213.6230 1.9974 3218.4058 0.7257 3227.7310 3.6983 3232.7700 1.1990 > 1.14353 GHz 0.31387 GHz 0.26457 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$