Table 1
Vibration wavenumbers (in cm-1) and mode assignments of gas phase and physisorbed multilayers of CH3CN and CH3NC in the 800–3200 cm-1 range.
| Acetonitrile CH3CN | Methylisocyanide CH3NC | |||||
| Gas phasea | Multilayersb | This work | Gas phasec | Multilayersd | This work | Assignment |
|
|
||||||
| 3178 | 3161 | 3163 | − | − | − | ν(–C≡N) + ν(C–C) |
| 3009 | 3002 | 3000 | 3014 | no | 3008 | νas(CH3) |
| 2954 | 2941 | 2939 | 2966 | no | 2953 | νs(CH3) |
| 2417 | 2415 | 2411 | − | − | − | δs(CH3) + ρ(CH3) |
| 2305 | 2289 | 2293 | − | − | − | δs(CH3) + ν(C–C) |
| 2266 | 2250 | 2251 | − | − | − | ν(–C≡N) |
| − | − | − | 2166 | 2170 | 2172 | ν(–N≡C) |
| 1448 | 1455 | 1455 | 1467 | 1470 | 1459 | δas(CH3) |
| 1410 | 1422 | 1419 | − | − | − | ρ(CH3) + δ(C–C≡N) |
| 1390 | 1378 | 1378 | 1429 | no | 1426 | δs(CH3) |
| 1041 | 1038 | 1036 | 1129 | no | no | ρ(CH3) |
| − | − | − | 945 | no | 918 | ν(C–N) |
| 920 | no | 917 | − | − | − | ν(C–C) |
Notes.
are from Parker et al. (1957) Schaff & Roberts (1999), NIST chemical webbook (http://webbook.nist.gov/chemistry/) and Murphy et al. (2000), respectively; ν stands for stretching mode, δ for bending mode, ρ for rocking mode, as for asymmetric mode, and s for symmetric mode. The word “no” indicates non-observed vibrations.
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