NIST 08011214473D 1 1.00000 -541.01188 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 25 0 0 0 0 0 0 0 0999 V2000 0.6415 -0.1281 -1.1044 B 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 1.3280 0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 0.1836 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -0.8887 1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 0.3910 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 2.1320 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 1.1702 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -1.5790 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 -0.0921 -1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -1.5734 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -0.3116 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 2.8358 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 2.6889 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 1.6417 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 0.9332 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -1.7248 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -2.4173 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 -0.8737 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 0.8704 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -2.5510 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -1.0330 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 0.1235 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -1.3722 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 10 8 1 0 8 1 1 0 1 7 1 0 7 6 1 0 6 2 1 0 2 3 1 0 1 3 1 0 3 4 1 0 10 4 1 0 3 5 1 0 5 11 1 0 11 9 1 0 1 9 1 0 6 12 1 0 6 13 1 0 7 14 1 0 7 15 1 0 8 16 1 0 8 17 1 0 9 18 1 0 9 19 1 0 10 20 1 0 10 21 1 0 11 22 1 0 11 23 1 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. > 2012-08-01 > 15277-97-1 > B3LYP/6-31G* > 1.6557 debye > -541.011876161 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 112.3027 1.8733 170.2451 2.1024 175.7168 2.1349 264.7809 1.6467 274.3931 0.0641 276.6216 0.0839 423.8527 4.5751 426.0246 4.6877 468.1990 5.3022 522.3994 3.4365 551.7468 0.1323 552.4581 0.1151 616.5040 7.0394 631.9498 2.8674 632.7313 2.7787 697.3315 2.2784 816.4133 5.5530 818.1854 5.9461 892.2084 61.2415 892.7204 58.2303 904.4788 0.2079 937.3712 45.3606 937.9125 48.3942 940.9051 5.4617 971.6300 0.4403 981.5940 32.4715 982.5607 32.2375 1002.8923 21.4693 1003.2390 20.2050 1031.2503 66.0973 1086.2834 7.2945 1112.8914 14.9762 1114.4716 15.1336 1190.4795 46.6149 1192.3589 46.1954 1201.8178 11.3639 1236.3034 4.7145 1236.8541 4.4970 1244.1201 5.7432 1310.2475 0.3434 1311.7152 4.0099 1312.5819 3.9296 1388.0386 1.1320 1388.2415 1.1244 1398.3611 15.6487 1503.3849 4.6086 1504.2703 4.6436 1505.1485 4.1789 1537.2061 1.6591 1539.3913 1.4044 1543.1984 0.4252 3041.8795 21.3759 3042.8744 19.3594 3044.6780 32.3526 3057.7880 43.2919 3058.0466 33.7907 3059.0504 32.9242 3090.5787 11.7832 3093.3083 44.6020 3093.5742 44.2396 3128.3725 7.2958 3128.9639 39.2252 3129.0904 42.0287 > 1.35796 GHz 1.35600 GHz 1.16954 GHz > Gaussian 09, Revision C.01 > Daniel Du $$$$