NIST 07021515093D 1 1.00000 -388.48845 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 22 0 0 0 0 0 0 0 0999 V2000 -0.3192 1.4381 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 1.7980 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 0.8894 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 1.3704 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 0.5844 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 -1.6610 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 -3.1899 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9786 -3.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 -0.1746 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 2.4563 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 2.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 0.9046 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 0.9048 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -1.2551 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 -1.2553 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 -1.3447 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 -1.3445 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0429 -3.5052 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -3.5054 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 -4.9939 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5690 -3.6371 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5692 -3.6369 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M ISO 2 10 2 11 2 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 > R396075 > B3LYP/6-31G* > 4.0634 debye > -388.488445185 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.0939 0.2251 65.7379 2.0478 86.5960 1.5497 130.2684 0.3131 138.8961 0.7003 164.2709 0.7714 167.6938 1.7216 250.8389 0.0044 260.3742 3.9409 309.2846 6.2289 350.5964 0.1577 420.1058 0.9035 548.8400 7.7911 618.3035 11.7800 720.6452 2.0869 747.6507 2.7716 804.2087 0.0157 878.4936 1.4759 904.6277 1.9412 959.6593 10.1481 990.0959 0.2215 1011.9496 19.4077 1032.7095 0.1661 1043.5068 7.3889 1071.2434 0.1980 1086.9400 5.8128 1129.5136 21.3125 1143.7564 0.1807 1160.0017 74.2099 1244.8786 0.0608 1259.9214 0.2252 1292.2075 0.8516 1309.5631 0.0535 1344.5301 0.0036 1346.7598 10.0590 1349.2694 0.4981 1362.2466 0.6193 1416.5950 2.5023 1428.3723 0.2346 1442.7426 0.2501 1445.0688 1.6837 1491.2818 13.0854 1516.8147 0.4426 1520.6749 0.4680 1530.2960 6.1748 1532.6682 1.6361 1542.8950 4.3361 1713.4171 65.1368 1797.0948 297.3001 2888.2282 125.0793 3004.3181 8.8801 3014.4039 13.3904 3023.1274 10.5179 3026.8449 7.1942 3035.1031 59.4200 3038.0770 0.8390 3042.8203 42.1813 3060.1444 3.7084 3079.0029 68.7316 3106.9664 67.1819 3113.8912 40.3561 3129.8322 24.2965 3205.2946 5.8000 > 4.97671 GHz 0.43951 GHz 0.40893 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$