Calculation Raman Activity NR SERS(gas) SERS(liquid) SERS(volatile of scallion form) Conformer Assignment
291 1.0138 288       G 1CH3 twisting
(5,6) CH2 twisting, 11S-12H bending
399 1.0312 359 368 369 371 T 1C-5C-8C bending
634 20.8671 644       G 8C-11S stretching, 5CH2 wagging
      699 699 697 T 8C-11S stretching
712 1.2830 723       G 11S-12H bending, (8, 9)CH2 wagging
795 5.3812 801       G 1CH3, (5,8) CH2 wagging, 11S-12H bending
850 8.0578 872       G 1C-5C-8C stretching
      889 888 888 T CH2rocking
917 4.0690           11S-12H bending, 8CH2 twisting,1CH3 wagging
1016 5.0862 1029 1022 1023 1022 T 5C-8C stretching
1065 2.5424         G 5CH2 twisting, 1CH3 wagging
1092 2.7549 1104   1090 1088 T,G 1CH3 wagging, 11S-12H bending, (5, 8) C-H bending
1223 4.6034 1210     1217 T,G 8CH2 twisting, 5C-6H bending
1263 9.8347 1250         5CH2 twisting, 8C-9H bending
1315 1.8054 1293         5CH2 twisting, 8CH2 wagging
1354 0.7383 1330     1322 T,G 5CH2 wagging, 1CH3 umbrella
1393 0.8632           1CH3 umbrella, 5CH2 wagging
1437 14.2164           8CH2 scissoring
1449 15.9339 1442     1440 T,G 5CH2 scissoring
1459 4.5614       1453 T,G 1C-(2,3)H2 twisting, 5CH2 scissoring
1468 4.7926           1C-H bending
Table 3: Assignments of Theoretical Wave Number Values (scaling factor 0.9040) to Experimental Bands in the Raman of 1-Propanethiolate.