NIST 06281210063D 1 1.00000 -1230.20349 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 1.0504 0.3420 0.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 1.2006 -0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 1.0237 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -0.4754 -1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -0.9779 -0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -1.0063 -2.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 1.6240 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9708 1.8559 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 1.8253 1.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 0.1895 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -1.0043 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -0.7912 2.4673 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -1.5196 3.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 0.0988 2.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -2.2494 0.5969 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -2.7779 -0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -2.5594 1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 -1.2984 0.7278 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 1.5992 -2.3261 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.6571 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 0.9051 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 2.2791 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 1.0638 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -0.0411 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 8 4 1 6 -1 7 1 9 -1 12 1 14 -1 15 1 17 -1 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-06-28 > 18139-03-2 > B3LYP/6-31G* > 5.8764 debye > -1230.20349170 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.6185 0.0227 24.2189 0.1974 37.5036 0.0400 38.1332 0.0454 60.5948 0.4999 71.3412 0.0089 76.4768 0.0251 92.5644 0.0968 145.6209 7.4621 181.8541 6.3684 188.3686 0.5516 203.0535 3.0938 228.5612 1.2020 263.8319 2.8264 269.6991 0.2552 305.3252 1.3481 317.9208 7.0629 333.3215 1.4581 342.0991 5.9880 368.3904 0.2959 396.5692 1.8374 404.9033 3.3655 434.6134 2.2485 516.5411 20.5266 522.8679 9.7018 566.7764 1.1959 572.5757 24.3944 692.1114 11.6706 704.5411 18.2422 744.8255 8.8762 761.6978 45.0048 769.3327 4.3255 779.6795 23.5774 855.5394 6.7394 856.5721 75.8788 862.1025 46.4703 875.2295 11.6645 893.5003 16.4523 1047.8344 48.0108 1060.4651 15.6421 1132.6201 3.6435 1140.7246 30.4932 1191.8906 27.8071 1201.6070 10.1707 1247.5382 65.9823 1272.2736 43.6282 1287.0481 120.4855 1342.7152 23.3355 1384.0081 0.3989 1385.2760 17.2933 1388.6416 219.9533 1415.4357 53.5858 1436.3182 14.9766 1463.2437 4.3957 1501.2025 21.5559 1522.1017 46.9353 1522.3991 154.6940 1704.2029 399.8449 1705.5240 78.2161 1710.5115 28.5169 1719.7734 382.4890 3004.7113 36.5573 3007.3681 36.8173 3108.4634 0.1728 3109.1911 5.3744 3541.7809 37.8645 > 0.70774 GHz 0.23278 GHz 0.21257 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$