NIST 07101516303D 1 1.00000 -752.64607 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 40 0 0 0 0 0 0 0 0999 V2000 -0.0913 -0.2026 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 0.6027 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 2.1201 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 2.9341 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 4.4516 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 5.2639 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1399 6.7815 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 7.5919 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 9.1094 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 9.9163 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 11.4338 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 12.2054 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 13.6090 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3457 14.4870 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0207 15.6502 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4571 13.9938 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -1.2811 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 0.0259 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 0.0261 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 0.3263 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 0.3261 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 2.3962 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 2.3964 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 2.6569 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 2.6567 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 4.7293 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 4.7295 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 4.9862 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 4.9860 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 7.0599 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 7.0601 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 7.3140 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 7.3138 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 9.3892 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 9.3894 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 9.6385 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 9.6383 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 11.7235 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 11.7237 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 11.9890 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2040 11.9888 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 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. > 2015-07-10 > 13277-59-3 > B3LYP/6-31G* > 3.9049 debye > -752.646073651 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.8847 0.6313 26.8805 0.4497 38.4626 0.1879 42.5508 0.5623 67.4456 0.5597 72.6592 0.1990 73.2462 0.1362 106.9003 0.0410 109.8912 0.0075 126.5507 0.2686 138.6258 0.1357 142.3627 0.0736 145.7767 0.0332 164.6818 0.4009 172.5701 0.0757 180.7663 1.0162 202.1191 0.1227 253.8075 0.0012 273.1528 0.7769 296.6326 0.1242 361.3981 0.4725 415.5792 0.1794 440.5451 0.3371 503.5073 0.1151 506.8067 0.0103 617.1309 1.8380 706.8321 24.4681 738.6814 5.0441 739.2949 1.0109 743.9486 2.8171 755.8686 1.1285 764.2220 14.4262 779.6790 0.0017 814.7643 0.4220 860.1470 0.0083 884.4312 281.1657 905.8772 1.1850 913.8329 0.4874 970.4409 0.0000 989.1648 12.0209 1000.1011 17.2257 1015.3464 42.9801 1023.9663 0.2826 1028.1949 22.9836 1047.1249 8.9870 1059.4418 0.0481 1066.8856 0.0027 1072.4470 0.6218 1074.1464 0.3314 1075.6210 0.0024 1078.5445 1.1618 1120.5782 0.2008 1153.6220 3.4714 1203.7840 1.3953 1225.1533 0.1044 1239.2338 2.3530 1249.1886 0.3215 1271.9385 0.4526 1276.7965 0.1362 1303.4499 0.0002 1304.0173 8.5381 1324.0117 0.0003 1331.9087 118.8668 1336.5736 0.2347 1340.2698 0.2211 1343.5594 168.2149 1348.8375 0.0181 1349.3935 0.0289 1357.0489 0.0900 1357.8928 0.0375 1370.5253 11.0130 1397.2496 9.3347 1417.5231 0.9358 1427.5959 1.0140 1429.3290 1.1601 1430.9774 0.0799 1440.5836 9.0185 1445.1704 1.1137 1513.1919 0.0426 1513.3852 0.0010 1515.9521 0.0822 1516.6284 0.0109 1518.8764 0.5128 1521.9077 0.0228 1526.4098 1.0373 1531.5454 0.4844 1531.5964 5.3629 1536.7930 1.3459 1541.4924 0.1586 1545.0901 2.8232 1547.7337 5.0861 1750.3418 352.5481 3010.4521 0.3474 3010.9836 0.0370 3013.2257 1.0170 3014.1701 0.0933 3017.1882 0.4228 3019.5675 2.3725 3023.8346 3.0426 3028.3248 4.8360 3030.3744 214.4059 3030.8805 29.2485 3032.7032 1.4983 3036.0180 0.1158 3041.2338 0.3025 3041.9084 43.0134 3047.4076 0.4058 3053.7759 24.0223 3055.7023 0.0165 3064.5112 5.8519 3072.2772 8.5352 3075.0050 21.5989 3078.3019 219.0440 3094.2468 35.8201 3106.1958 69.3221 3111.2948 45.0109 3129.4052 41.3087 > 4.52560 GHz 0.06832 GHz 0.06764 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$