1-Propene, 2-methyl-1-(methylthio)- NIST 06271311093D 1 1.00000 -594.73026 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 50.9703 9.9973 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8766 9.2674 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 52.3245 9.3345 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 50.9563 11.4869 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 48.2391 9.9071 -0.6251 S 0 0 0 0 0 0 0 0 0 0 0 0 47.2544 8.5759 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9678 8.1934 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 52.2630 8.2527 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 53.0075 9.7453 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 52.7963 9.5155 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 49.9421 11.8714 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 51.5534 11.7497 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4060 12.0180 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 46.2028 8.8060 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 47.4885 7.6053 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 47.4249 8.5357 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 5 6 1 0 2 7 1 0 3 8 1 0 3 9 1 0 3 10 1 0 4 11 1 0 4 12 1 0 4 13 1 0 6 14 1 0 6 15 1 0 6 16 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. > 2013-06-27 > 52101-04-9 > 1-Propene, 2-methyl-1-(methylthio)- Isobutenyl methyl sulfide > B3LYP/6-31G* > 1.3973 debye > -594.730262217 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 51.9185 3.6905 133.1433 1.3508 150.6116 0.0448 163.1327 0.1016 198.0287 0.1562 240.8210 0.2788 302.8080 0.7714 367.3659 1.3645 458.9039 4.6431 466.0221 1.1158 710.4761 0.8604 781.0111 5.7692 828.6595 27.8083 872.2321 4.1788 980.0822 0.1722 986.5113 4.2687 1008.2424 10.0151 1022.6912 2.6919 1102.5605 17.9586 1116.9224 1.2838 1209.8229 10.6107 1351.9362 16.8629 1389.0717 4.6299 1436.4252 5.9305 1447.3898 0.7983 1498.3186 8.1308 1501.8511 1.8548 1511.9662 2.7342 1514.2367 12.2609 1519.9813 5.3630 1521.3732 11.7942 1704.6154 4.0410 3024.5694 26.8720 3031.8301 58.5974 3061.6115 31.8263 3069.8687 14.9871 3075.3347 36.8092 3121.8212 22.3919 3136.4279 11.9048 3143.1918 16.9698 3153.4512 12.9467 3159.0303 11.3781 > 5.92471 GHz 1.46278 GHz 1.25318 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$