NIST 07021513123D 1 1.00000 -893.55615 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 22 0 0 0 0 0 0 0 0999 V2000 5.3272 -0.6072 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -0.9909 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -0.2277 1.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 0.9137 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 1.2966 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 0.5345 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 2.8002 -1.4083 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 3.5962 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2187 3.3342 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 3.9983 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 4.9285 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 5.1972 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 4.5357 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1591 -1.2284 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -1.9228 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 1.5344 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 2.6151 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 3.7911 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 5.4462 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 5.9240 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 4.7449 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 9 2 0 0 0 0 10 18 1 0 0 0 0 11 10 1 0 0 0 0 11 19 1 0 0 0 0 12 11 2 0 0 0 0 12 20 1 0 0 0 0 13 12 1 0 0 0 0 13 21 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. > 2015-07-02 > R36412 > B3LYP/6-31G* > 2.0116 debye > -893.556148530 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.0311 0.1787 41.6937 0.1338 61.0325 0.1991 161.1494 0.1746 206.0072 0.6077 273.2955 2.1015 288.2317 0.1216 412.6074 4.9981 414.9261 10.0115 417.8413 0.2741 452.0509 1.1879 487.3632 4.4352 525.2611 11.5644 623.9702 0.3697 630.0830 0.0393 706.3741 14.9357 715.3527 13.3158 765.9536 11.8675 766.7146 0.6892 778.7102 28.4760 851.8396 13.4344 860.8872 0.3283 937.9302 0.9967 944.5663 0.0321 976.2210 0.0306 976.5208 0.0008 1004.6338 0.0583 1016.7121 7.2248 1020.5451 21.0529 1050.0861 6.1878 1077.8649 13.0302 1105.1990 2.7397 1111.1218 3.9192 1164.3291 138.9584 1194.5924 0.0382 1200.0638 4.5653 1211.4769 1.2432 1245.3116 5.0008 1326.4815 6.5875 1329.0710 0.0690 1356.2069 2.4657 1433.2191 64.0909 1485.9066 7.9202 1498.0130 55.4785 1525.6954 10.9919 1581.1765 46.4248 1609.1040 13.1813 1634.2625 0.9474 1642.9692 0.8283 3179.8466 9.2622 3188.2476 0.1838 3197.2680 7.6435 3199.5608 53.3553 3207.5495 18.0229 3214.8537 14.8783 3215.2720 2.1932 3218.9654 8.5754 > 1.71763 GHz 0.40707 GHz 0.37223 GHz > Gaussian 09, Revision D.01 > Daniel Graham $$$$