NIST 08031215073D 1 1.00000 -608.36654 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 7.8880 -1.3849 1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -0.0836 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 0.4242 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 1.0634 0.7479 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 1.6564 -0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 2.1109 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 -1.9291 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6583 -2.0238 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -1.2374 2.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 -0.0854 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3362 3.0628 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 2 0 2 4 1 0 4 6 1 0 6 5 2 0 3 5 1 0 1 7 1 0 1 8 1 0 1 9 1 0 3 10 1 0 6 11 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 > 3581-89-3 > B3LYP/6-31G* > 1.8551 debye > -608.366542431 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 132.4508 0.0204 238.7626 1.3295 298.3668 1.0525 488.5959 1.0224 558.0351 2.1198 615.9073 7.6587 663.3229 3.3226 734.2801 0.9468 790.0166 24.1095 867.9660 45.3633 868.3808 7.7617 1016.7557 2.3293 1073.4223 1.0844 1149.7688 6.1260 1191.3048 7.7213 1273.5585 9.8937 1350.4115 1.5518 1445.5550 0.0155 1489.4220 50.8306 1508.0070 8.1788 1523.0046 1.3321 1590.2058 10.6316 3048.3559 26.9944 3102.4418 14.8328 3129.0136 11.6456 3225.4038 10.3466 3245.1605 1.3042 > 5.32501 GHz 3.14379 GHz 2.00144 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$