NIST 07011520063D 1 1.00000 -691.61070 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 3.9178 5.2060 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 5.2363 2.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 3.9972 2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 4.0964 3.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 3.1171 2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 1.8965 2.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 4.1298 4.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 4.2110 1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9068 3.1229 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 2.9680 2.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 0.7622 2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 2.0324 2.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 3.3123 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7431 3.1701 2.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 6.1046 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 6.1785 2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 1.7937 3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 2.1858 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2124 -0.1996 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.8753 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 0.7546 2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 2.8635 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7813 2.2050 1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 1.1144 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 4.2692 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 3.2940 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4595 2.5088 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4896 2.3679 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2682 4.1284 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 3.0354 3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 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 > 10099-70-4 > B3LYP/6-31G* > 2.8179 debye > -691.610702215 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3467 0.4907 37.1240 0.1137 42.7429 0.4408 60.3076 0.5603 80.1093 4.7461 89.3206 0.1235 132.7330 1.5163 171.5117 1.9034 176.6389 5.2729 221.8846 0.0622 229.6641 0.0819 249.5613 2.5561 261.7618 0.8142 271.3941 5.5388 283.1352 8.5296 333.2471 1.3124 354.1500 3.1157 411.6035 11.1471 419.8574 7.5756 443.2297 2.1229 463.8069 0.7034 489.2769 1.9304 520.9890 5.8576 594.1979 4.3857 668.3723 0.7662 743.4839 10.7216 803.2713 15.3829 833.1019 41.3882 849.1691 14.8815 858.8592 5.5579 899.4267 12.7762 932.9065 1.6563 948.7255 0.8410 949.6041 0.7134 960.7948 8.1468 961.9842 3.0261 967.4680 13.7513 996.7967 4.9932 1010.1526 47.0162 1146.2329 235.7944 1154.2739 95.3874 1173.8453 8.3927 1174.1289 16.4980 1200.1483 251.8556 1218.3335 5.3146 1219.3395 13.9226 1252.7536 370.4131 1307.3227 303.8107 1377.1532 10.0547 1382.7785 5.6038 1396.5882 21.6528 1400.7457 2.1926 1430.5055 14.8781 1431.2682 15.3329 1439.2179 107.1350 1445.5432 7.0265 1447.4780 0.7678 1512.0711 1.9964 1512.5066 1.6822 1516.8851 1.5340 1519.2150 1.3238 1525.3081 3.7763 1526.6903 2.7586 1540.8035 3.9225 1540.8412 13.6571 1710.4036 60.1984 1792.4340 206.7673 1808.0445 197.7580 3053.8966 11.1123 3055.9863 12.7761 3058.6540 24.3274 3060.5193 20.5719 3096.1794 1.1949 3103.7703 0.7802 3119.5717 0.3263 3122.9374 1.6253 3131.7648 49.7204 3133.1490 46.5756 3135.9684 28.1474 3142.8458 13.0139 3145.5460 20.8459 3148.4749 16.6227 3189.6757 0.8972 3213.2654 5.6697 > 1.25409 GHz 0.32481 GHz 0.28877 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$