NIST 07091519293D 1 1.00000 -542.37689 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 30 0 0 0 0 0 0 0 0999 V2000 3.0156 -1.5800 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -0.0840 2.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -1.6907 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 0.6688 1.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -0.3075 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -2.8661 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -4.2356 1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -5.3914 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -5.2892 -0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 -6.5756 1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 -8.1504 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3275 -7.7714 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 -2.2518 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 -1.8685 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 0.3018 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 0.0520 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -1.7819 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 0.8755 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 1.6337 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -0.2599 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 -0.0973 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 -2.7947 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -2.7975 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -4.3362 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -4.3739 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -9.0990 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 -7.3836 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -8.2706 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -8.5373 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -7.6086 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 3 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 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. > 2015-07-09 > 17931-64-5 > B3LYP/6-31G* > 1.5765 debye > -542.376890720 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.1484 0.3004 38.3437 0.0057 48.9343 0.1339 67.7846 0.8127 91.6105 1.1736 93.1889 0.1043 126.0482 2.6494 177.9155 0.6255 219.4153 0.6386 236.7466 3.0500 268.3919 0.7131 339.2363 15.3979 403.2492 2.1111 426.6052 3.5724 495.7504 1.1868 565.0463 4.0399 587.0131 4.1248 622.9036 1.0807 702.2113 4.1010 772.3176 2.8692 789.4677 4.4924 808.8463 3.6771 838.3911 0.2193 868.9515 1.8135 881.2146 6.1730 900.6837 0.3141 931.6246 3.9064 946.5316 1.9120 961.7330 0.3169 997.9730 0.2429 1026.0908 1.5043 1041.8538 13.8659 1050.5888 5.8116 1073.5010 13.0539 1109.2396 3.1311 1121.7264 3.4410 1131.7289 29.5935 1170.3914 17.8528 1198.0684 218.7278 1215.0793 138.1362 1222.7095 3.1538 1225.1767 57.5157 1255.2978 2.3241 1286.2003 9.3508 1304.1660 17.8291 1313.9216 24.7559 1329.0561 11.6580 1341.6869 0.6478 1343.8752 9.3681 1357.9865 38.2771 1360.6326 1.4814 1374.8306 14.6365 1404.6272 19.9955 1418.4206 1.0991 1430.0458 36.1331 1444.3847 8.8621 1490.9875 9.5434 1516.2702 10.8508 1516.4714 0.6390 1516.9502 0.8906 1519.0307 5.8916 1524.8744 2.4799 1527.8940 3.7074 1537.3184 6.2616 1550.6938 0.4774 1819.6297 175.5976 2992.7292 15.8180 3030.0984 21.8090 3036.6338 25.7584 3043.1980 9.0429 3048.1766 26.6795 3050.8685 40.1487 3060.1333 17.9177 3065.2175 45.6137 3072.5243 1.4277 3083.4743 34.5319 3090.3854 5.5485 3091.5117 26.8292 3095.1613 45.1823 3096.8222 24.9944 3111.4688 91.1235 3125.4830 23.9186 3136.7422 9.8578 3156.2287 30.8316 > 3.16372 GHz 0.29709 GHz 0.28455 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$