NIST 07071515353D 1 1.00000 -993.42349 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 6.0851 1.7302 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6665 0.4840 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 2.0704 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -0.4043 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -0.0790 -0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 -2.0260 -0.4472 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 1.1666 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -3.0524 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9964 -2.0717 0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 -2.0058 -2.1097 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3313 -1.5085 -2.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4728 -2.5310 -2.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7772 -1.9638 -3.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9214 -2.9825 -3.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5773 2.4311 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 0.1931 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 3.0405 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 -0.7912 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 1.4326 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 -2.9141 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1563 -1.1523 -3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5951 -0.6277 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6293 -2.8662 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1717 -3.4158 -3.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6015 -1.6062 -4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0753 -1.0818 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8399 -2.5480 -3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1414 -3.3329 -2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6685 -3.8611 -3.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 3 1 0 0 0 0 7 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 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. > 2015-07-07 > 3622-84-2 > B3LYP/6-31G* > 4.2283 debye > -993.423487235 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.2385 0.2742 18.6408 0.3747 51.2736 1.0572 78.4833 0.4187 107.5479 0.8819 130.1716 0.6883 162.4057 1.2026 192.4160 0.9360 218.7508 1.1807 246.5857 0.1353 264.4739 0.4357 303.3861 3.7442 336.3051 2.9299 382.4874 1.8087 400.0021 8.9382 412.1716 0.1786 449.4823 3.8845 512.9230 47.5483 518.9632 30.7128 563.3100 80.5561 598.7179 89.2633 628.1921 0.5367 698.7208 22.8439 708.5265 5.0678 745.5052 26.9017 763.6369 35.0892 786.3734 61.6136 851.5969 147.5167 858.1193 1.4181 918.6451 19.9943 939.6967 0.5141 963.6468 17.5833 979.7094 0.3148 1005.7094 0.0255 1012.7165 5.7434 1016.0448 3.5241 1050.1997 3.8559 1066.3624 0.6052 1079.9533 113.5068 1089.2625 27.1872 1109.4032 5.3903 1137.3525 136.1294 1141.5219 10.7924 1180.2473 7.9958 1195.3816 0.2587 1210.0994 1.1335 1258.4414 9.2018 1304.0871 3.9040 1313.4965 112.1042 1338.8042 40.0744 1344.2778 0.5990 1348.0829 0.7978 1364.4263 0.5389 1391.6548 1.2026 1424.0319 6.5362 1442.3410 1.4296 1452.1072 50.3230 1492.7739 14.8322 1515.2320 1.4537 1519.3791 0.3757 1528.0426 3.5923 1528.2961 5.6264 1529.9531 1.9152 1542.1962 4.9453 1644.9682 0.0784 1646.8380 0.4954 3018.3732 9.4536 3025.1482 34.5898 3044.5988 33.2080 3051.5078 33.7529 3055.0332 20.9949 3095.6689 4.7418 3108.3459 9.1433 3113.8239 48.4497 3115.9535 57.2086 3191.0511 0.5578 3203.4617 13.8663 3212.6523 19.3047 3226.3661 4.3607 3235.5519 3.0994 3526.0473 26.7299 > 1.16635 GHz 0.30051 GHz 0.27830 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$