NIST 06161407233D 1 1.00000 -915.64181 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 4.5939 1.1869 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 0.2487 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 1.9248 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 1.3576 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 0.1012 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -0.4969 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0693 0.8330 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 1.7534 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 0.6342 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -0.2955 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 -1.5247 2.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 -0.9469 3.8832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 -0.1280 4.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 0.9113 5.8374 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 2.6325 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 2.0733 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 -0.5843 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0274 0.7062 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8174 2.3250 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 0.7692 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 -0.8638 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7085 -2.1231 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 -2.2194 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 6 11 1 0 11 12 1 0 12 13 2 0 13 14 2 0 9 10 1 0 10 6 2 0 6 2 1 0 2 5 2 0 5 7 1 0 7 8 2 0 8 3 1 0 3 1 2 0 2 1 1 0 1 4 1 0 9 4 2 0 3 15 1 0 4 16 1 0 5 17 1 0 7 18 1 0 8 19 1 0 9 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. > 2014-06-16 > 17112-82-2 > B3LYP/6-31G* > 3.7383 debye > -915.641809254 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.1264 0.0793 33.3300 0.6866 103.3710 2.0660 108.2065 9.7745 177.6100 0.2753 198.9608 1.9257 273.6074 5.4770 319.4432 1.5657 424.0985 0.4592 431.0215 5.3274 449.9535 3.7269 480.9130 2.8757 484.8476 23.4800 504.9106 18.9631 522.2801 4.6245 556.4602 1.3912 607.1223 6.7512 648.7640 10.4452 709.2826 26.8400 722.6577 4.6313 752.5320 7.6445 795.5407 44.6372 806.6109 18.7048 819.0542 20.6558 876.7048 1.9825 889.5963 1.9642 922.9053 0.6001 957.3475 1.6262 971.5686 11.1998 979.6866 0.0804 993.8145 0.0275 1049.6884 1.1869 1068.6162 3.6504 1106.1598 3.5814 1121.6625 7.0167 1179.4230 1.4635 1198.8567 3.6871 1199.9774 0.6614 1247.2118 4.5949 1262.0111 7.8264 1291.4861 10.5753 1300.9504 2.6743 1386.1998 61.5987 1402.5561 17.8133 1416.6934 7.9707 1439.5901 3.2555 1491.2400 4.9890 1510.6129 0.5267 1523.7311 16.7554 1566.7396 9.0746 1634.4281 0.7680 1659.0945 4.0394 1682.9910 0.1009 2175.9519 1252.6673 3060.5375 36.1419 3096.8958 9.6500 3180.4395 3.3915 3181.9601 1.6658 3187.4008 14.2933 3193.1604 10.8354 3206.8761 30.1173 3209.2893 26.4992 3217.9861 13.5935 > 0.90724 GHz 0.40548 GHz 0.33688 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$