Calculation Raman Activity NR SERS(gas) SERS(liquid) SERS(volatile of Chinese chive form) Assignment
302 6.2498 310 327 313 274 6C-1S-2C scissoring, 11CH2 twisting, 9C-10H bending
402 3.0867 406 411 404 412 11CH2=9C-6C bending
585 10.5955 586 581 577 575 11CH2 twisting, 9C-10H in-plane bending, 1S-6C stretching
705 23.8293 701 691 667 672 1S-2C stretching
765 23.6953 748 739     1S-6C stretching, 11CH2 twisting
876 1.2256         6CH2 wagging
907 1.8171 919 918 928 910 11CH2 wagging, 9C-6C stretching
960 3.6514         2CH2 out-plane bending
970 3.1421         11CH2 bending (down)
983 3.3885       983 2CH3 bending (down)
1021 3.4182 1020       9C-10H out-plane bending, 11CH2 twisting
1067 3.1797   1087     6CH2 twisting, 9C-10H bending
1199 15.2036 1202 1198 1191 1185 6CH2 twisting
1257 11.5576   1229     6CH2, 9C-10H bending
1293 22.7778 1289 1294 1287 1289 9C-10H, 11C-12H bending
1345 0.6354         2CH3 umbrella
1413 22.5144 1402 1401 1402 1396 11CH2 scissoring, 9C-10H bending
1436 12.8914         2C-(3,5)H2 twisting, 2C-4H stretching
1449 5.9285         2C-(3,5)H2 scissoring¬† 2C-4H bending (up)
1454 10.6668         6C-H2 scissoring
1671 67.8280 1633 1629 1627 1618 11C=9C stretching
Table 2: Assignments of Theoretical Wave Number Values (scaling factor 0.9040) to Experimental Bands in the Raman of allyl methyl sulfide.