NIST 08031215013D 1 1.00000 -911.26518 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.2504 1.6981 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 0.4062 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 1.9865 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 -0.5941 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 0.1318 -0.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -0.2930 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.9911 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 3.3439 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9255 -0.6223 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2041 -1.5300 0.2343 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3913 4.2277 -1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 3.6520 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 2.4619 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 -1.5915 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 -1.0674 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 1.2426 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 5.0707 -1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 8 1 0 5 9 2 0 8 11 1 0 8 12 2 0 9 10 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 13 1 0 4 14 1 0 6 15 1 0 7 16 1 0 11 17 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. > 2012-08-03 > 2131-63-7 > B3LYP/6-31G* > 1.3175 debye > -911.265183196 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.2478 2.0099 44.9511 0.9233 68.2651 1.2610 160.2814 0.2543 176.3651 7.3131 250.7468 0.1029 320.0627 1.2516 390.3601 9.6100 406.6263 0.7926 430.3582 3.8347 442.7548 3.5819 509.4936 19.7258 521.1286 4.0731 527.5775 32.6504 625.1629 87.9475 644.4137 71.5498 693.8550 0.2086 702.9150 28.6991 767.9993 85.5470 808.4524 36.0180 826.4775 6.9372 929.5658 9.3748 941.9220 0.1361 995.9675 0.3816 1004.2325 16.0412 1018.1206 1.5414 1103.9236 75.1822 1132.2170 6.1830 1195.3602 143.4455 1207.3006 159.6134 1294.1633 4.0986 1323.1057 5.5562 1363.8320 11.2090 1399.5972 161.7307 1477.7123 20.4130 1529.4785 21.6836 1632.7526 34.0407 1656.0043 38.7177 1824.6422 338.1325 2168.4305 1733.1831 3203.2126 6.8816 3219.8629 3.9620 3235.9641 2.0697 3249.9229 0.9231 3699.9498 86.6435 > 2.15109 GHz 0.33898 GHz 0.29283 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$