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Table 2
Vibrational frequencies and their assignments for HC5N.
| Band | Theory | Experiment | ||||||
| anharmonic | amorphous | Relative | Cristalline | Relative | Gas-phase (d) | Vibration | References | |
| wavenumbers (b) | 20K | intensity | 120K | intensity | ||||
|
|
||||||||
| ν4 + ν5 + ν9 | 3578 | 71 | – | combination | This work | |||
| ν2 + ν5 / 3ν5 | 3425 | 32 | 3378 | 18 | combination | c | ||
| ν3 + ν5 | 3334 | 3231 | 81 | 3226 | 51 | combination | a, b | |
| ν1 | 3349 | 3210 | 71 | 3206 | 100 | 3333(R)/3322(P) | C–H str. | a, b, c, d |
| ν4 + ν5 | 3212 | 3145 | 50 | 3130 | 8 | combination | c | |
| ν2 + ν9 + ν10 | 2958 | 35 | 2962 | 17 | combination | This work | ||
| 2ν5 + ν6 | 2916 | 2935 | 12 | 2938 | 8 | combination | b, c | |
| ν2 + ν6 | 2860 | 2875 | 22 | 2870 | 11.5 | combination | b, c | |
| 2ν5 | 2262 | 2349 | 20 | 2348 | 14.1 | 2339(R)/2330(P) | overtone | a |
| ν2 | 2319 | 2248 | 100 | 2250 | 92 | 2257(R)/2248(P) | str.C≡N | a |
| ν3 | 2198 | 2185 | 13 | 2183 | 18 | 2192(R)/2182(P | str.C≡C | a |
| 3ν7 | 2175 | 11 | 2173 | 14 | overtone | c | ||
| ν4 | 2067 | 2047/2043 | 16 | 2048/2041 | 24 | Not detected | str.C≡C | a |
| ν5 + ν6 | 1745 | 1701 | 1 | 1696 | 3.3 | combination | b | |
| ν5 + ν9 /ν2 − ν6 | 1638 | 6 | combination | This work | ||||
| ν3 − ν6 | 1579 | 0.1 | 1578 | 0.5 | combination | This work | ||
| 2ν9 + 2ν10 /ν4 − ν6 | 1423 | 0.8 | 1425 | 11 | combination | This work | ||
| ν5 + ν10 | 1367 | 0.3 | 1366 | 0.6 | combination | This work | ||
| 2ν7 | 1294 | 0.2 | 1293 | 0.3 | 1276(R)/1267(P) | overtone | c | |
| 2ν6 | 1239 | 0.5 | 1236 | 1 | overtone | This work | ||
| ν5 | 1147 | 1171 | 0.5 | 1170 | 1.3 | Not detected | str.C–C | a, b, c |
| ν8 + ν9 / 2ν8 | 1054 | 3.3 | 1053 | 15 | combination | c | ||
| 2ν9 | 910 | 0.8 | overtone | c | ||||
| ν7 + ν10 | 885 | 2 | combination | This work | ||||
| ν9 + ν10 | 722 | 19 | 718(R)/709(P) | combination | d | |||
Reference. (a) Coupeaud et al. (2006, 2007, 2008); (b) CCSD(T), Botschwina et al. (1997); (c) Turowski et al. (2012); (d) Benilan et al. (2007).
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