NIST 07021517293D 1 1.00000 -539.93733 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 1 0 0 0 0 0999 V2000 2.4077 -0.4111 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -1.2756 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -0.9396 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 0.1435 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 1.0296 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 1.1202 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.9679 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 1.2637 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 1.8009 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -0.8383 -0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 1.7994 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 0.4023 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -1.7062 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 1.5184 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 2.1385 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 1.6538 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -0.0459 -1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 0.3421 -2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 1.9731 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 2.8446 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 2.1687 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 2.4621 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 0.7987 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 0.4667 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9902 -0.3893 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 1.3565 1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 13 1 0 0 0 0 4 3 2 0 0 0 0 4 12 1 0 0 0 0 5 1 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 1 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 6 15 1 1 0 0 0 7 6 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 7 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 8 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 1 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 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. > 2015-07-02 > R285737 > B3LYP/6-31G* > 4.0178 debye > -539.937333090 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 48.4982 0.9220 71.4310 0.3869 99.3635 0.6075 181.3481 0.2440 191.4113 0.2254 202.4117 1.5674 237.8491 0.8480 286.5346 2.1281 298.4530 1.1637 343.8538 1.6150 406.6240 0.8036 442.5926 2.4448 461.5673 5.1485 529.6483 10.1757 552.4164 1.0125 575.6772 0.9231 620.6551 1.9030 633.0173 1.0641 782.0666 2.9304 801.8222 2.0141 837.8686 2.1296 861.5677 13.0026 871.1822 6.7484 911.6961 3.9155 938.5220 7.3294 965.1479 5.5643 985.4348 3.1166 1014.6281 5.9971 1023.4318 1.5669 1067.8039 41.1708 1069.3534 3.8408 1092.8187 0.8597 1121.3923 127.1897 1149.3851 12.2485 1165.7111 62.6629 1184.6841 145.0433 1202.4395 11.8292 1228.8511 21.8581 1234.9592 38.8619 1271.7831 1.0718 1310.7594 0.2695 1321.7704 0.9556 1327.7023 0.6084 1349.0546 9.9216 1366.6879 15.9433 1397.4996 11.0005 1406.4727 12.4317 1423.7913 4.7205 1444.2950 2.6238 1447.6185 1.1912 1507.1481 8.5104 1520.2247 0.4616 1523.2211 4.7264 1525.3366 5.8430 1533.8419 5.2729 1541.2929 3.4975 1754.1570 29.9498 1848.4016 301.7230 3002.1242 18.7300 3026.8262 5.5027 3030.7275 45.0323 3041.3987 23.9488 3051.4992 36.1852 3056.4700 32.5392 3070.0251 20.8799 3075.4914 31.2802 3095.1206 6.3499 3104.8281 32.7034 3115.6253 43.8248 3120.2139 29.1852 3168.9962 10.1635 3231.7518 16.2121 > 1.49677 GHz 0.83700 GHz 0.61125 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$