| 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 |
|
