| Mode a |
DIPE Exp |
Chloroform Exp |
DIPE+Chloroform Exp |
| |
IR |
Raman |
Calc.c |
IR |
Raman |
Calc.c |
IR |
Raman |
Calc.c |
| ν C-H |
|
|
|
3020.55 |
3016.48 |
3068.62 |
3016.05 (f) |
3016.84 (f) |
3014.76 |
| |
|
|
|
|
|
|
2992.09 (b) |
2992.21 (b) |
|
| ν CH3antisym |
2973.32 |
2978.98 |
3005.29 |
|
|
|
2979.31 |
2972.50 |
3012.50 |
| |
2950.18 |
2970.63 |
2997.36 |
|
|
|
2967.44 |
2949.19 |
3006.73 |
| |
2934.00 |
2936.04 |
2992.40 |
|
|
|
2934.26 |
2935.42 |
3001.50 |
| |
2918.63 |
2919.03 |
2983.47 |
|
|
|
2928.23 |
2918.97 |
2996.57 |
| ν CH3sym |
2901.67 |
2914.77 |
2923.99 |
|
|
|
|
|
|
| |
2876.72 |
2878.13 |
2916.16 |
|
|
|
2897.05 |
2902.28 |
2933.98 |
| |
2843.34 |
2867.30 |
2886.87 |
|
|
|
2876.63 |
2882.57 |
2927.11 |
| |
2833.15 |
2850.06 |
2879.57 |
|
|
|
2849.07 |
2867.88 |
2898.88 |
| |
|
|
|
|
|
|
2830.79 |
2851.74 |
2887.49 |
| ρ CCl3 |
|
|
|
1216.13 |
1213.80 |
1201.10 |
1220.21 (b) |
1227.62 (b) |
1278.12 |
| |
|
|
|
|
|
|
1217.94 (f) |
1215.71 (f) |
|
| |
|
|
|
1215.13 |
1213.21 |
1201.09 |
1216.08 (f) |
1213.98 (f) |
1253.03 |
| |
|
|
|
|
|
|
1214.18 (b) |
1204.99 (b) |
|
| ρ C-C |
1188.72 |
1187.49 |
1171.49 |
|
|
|
1189.19 |
1187.61 |
1176.15 |
| |
1168.32 |
1163.76 |
1150.40 |
|
|
|
1168.16 |
1168.14 |
1152.81 |
| |
|
490.03 |
490.26 |
|
|
|
490.15 |
|
489.87 |
| ν CO sym. |
796.01 |
792.85 |
746.13 |
|
|
|
796.95 (b) |
795.00 (b) |
774.60 |
| |
|
|
|
|
|
|
791.05 (f) |
791.70 (f) |
|
| ν C-O antisym. |
1013.14 |
1011.74 |
926.53 |
|
|
|
1013.80 (f) |
1006.71 (f) |
|
| |
|
|
|
|
|
|
1009.07 (b) |
1002.86 (b) |
993.66 |
| Combination |
1158.18 |
1155.54 |
1123.22 |
|
|
|
1180.80 (b) |
1176.03 (b) |
1140.74 |
| ν C-C + δ C-C, |
|
|
|
|
|
|
1158.45 (f) |
1154.51 (f) |
|
| δ C-O+ δ C-H |
1139.05 |
1130.75 |
1098.73 |
|
|
|
1140.50 |
1137.29 |
1106.10 |
| |
1126.10 |
1123.25 |
1093.79 |
|
|
|
1126.12 |
1123.52 |
|
| |
1109.90 |
1106.26 |
1064.64 |
|
|
|
1109.88 (f) |
1110.80 (f) |
1088.08 |
| |
|
|
|
|
|
|
1100.16 (b) |
1102.28 (b) |
|
| ν CCl3 antisym. |
|
|
|
764.22 |
760.80 |
708.32 |
774.64 (b) |
771.49 (b) |
701.00 |
| |
|
|
|
|
|
|
765.51 (f) |
763.24 (f) |
|
| |
|
|
|
761.14 |
755.85 |
708.31 |
756.82 (f) |
752.20 (f) |
698.77 |
| |
|
|
|
|
|
|
744.95 (b) |
745.20 (b) |
|
| ν CCl3 sym. |
|
|
|
670.23 |
665.04 |
639.76 |
670.13 (f) |
665.95 (f) |
632.85 |
| |
|
|
|
|
|
|
668.84 (b) |
662.78 (b) |
|
| ρ CO |
452.15 |
459.50 |
|
|
|
|
|
487.07 (b) |
417.19 |
| |
|
|
|
|
|
|
|
478.15 (f) |
|
| δ CCl3 sym. |
|
|
|
|
363.06 |
352.67 |
|
362.86 (f) |
352.94 |
| |
|
|
|
|
|
|
|
357.46 (b) |
|
| δ CCl3 |
|
|
|
|
259.74 |
250.68 |
|
265.78 (b) |
251.74 |
| |
|
|
|
|
|
|
|
258.70 (f) |
|
| |
|
|
|
|
256.32 |
250.67 |
|
255.35 (f) |
250.89 |
| |
|
|
|
|
|
|
|
246.86 (b) |
|
|
| aν, stretching; δ, deformation; ρ rocking. |
| bf represents free. b bonded, in parentheses. |
| Table 7: Experimental and calculated frequencies (in cm-1) for Dipe, chloroform and complex |
