Calculation Raman Activity NR(experiment) SERS(gas) SERS(liquid) SERS(volatile of garlic form) Assignment
157 13.7527         C-S-S deformation
235 17.6321         C1-H, C4-H, C5-H, C6-H bending
297 3.3560 316 308 311 307 C1-H, C4-H, C5-H, C6-H bending
404 23.5794 405 407 406 399 C6=C1-C13, C16-C4=C5 deformation
446 105.2454 506       S2-S3 stretching
555 23.2117 573 571 573 569 S3- C16, S2- C13 and S3-S2 stretching, C5-H2,C6-H2 twisting
736 91.7303 715 705 711 711 S3- C16, S2- C13 stretching C5-H2, C6-H2,twisting
889 5.5307         C-H rocking
918 2.2878 922     918 C4-C16, C1-C13 stretching, CH2 wagging
1037 5.1471       979 C1-H9, C6-H7, C4-H18,C5-H12 bending
1076 11.3605       1072 C(13,16)H2 twisting
1205 37.8646 1192 1183 1188 1182 C(13,16)H2 twisting
1259 43.4005 1292 1288 1298 1287 C(13,16)H2 wagging
1309 33.1564         C4-H, C5-H, C1-H, C6-H rocking
1433 49.4170         C5-H2, C6-H2 scissoring
1468 3.4354 1400 1398 1400 1397 C13-H2, C16-H2 scissoring
1667 201.6596 1633 1628 1628 1622 C1=C6, C4=C5 stretching
Table 1: Assignments of Theoretical Wave Number Values (scaling factor 0.8929) to Experimental Bands in the Raman of diallyl disulfide.