Table 9. C–H, C–C, C–N, and N–H Vibrational Frequencies (in cm–1) of the Gas Phase and Adsorbed C6H6, C6H5, C6H5NH2, and C6H5NH.
| gas phasea | adsorbed on a Ni(111) surfacea | gas phase (expt)b | adsorbed on a Ni(111) surface (expt)c | |
|---|---|---|---|---|
| C6H6 | ||||
| C–H stretch (e1u) | 3122 | 3086 | 3062 | 3025 |
| 3121 | 3084 | 3068 | ||
| 3106 | 3074 | 3063 | ||
| 3105 | 3065 | 3047 | ||
| C–C stretch (e2g) | 1586 | 1439 | 1596 | 1425 |
| 1586 | 1422 | 1596 | ||
| C6H5 | ||||
| C–H stretch (a1) | 3108 | 3089 | 3086 | |
| 3105 | 3084 | 3072 | ||
| 3093 | 3071 | 3037 | ||
| 3088 | 3061 | 3060 | ||
| C–C stretch (b2) | 1590 | 1426 | 1593 | |
| 1527 | 1421 | 1497 | ||
| C6H5NH2 | ||||
| N–H stretch (b2) | 3580 | 3486 | 3500 | |
| N–H stretch (a1) | 3479 | 3394 | 3418 | |
| C–H stretch (b2) | 3125 | 3096 | 3053 | |
| C–H stretch (a1) | 3108 | 3087 | 3041 | |
| C–C stretch (a1) | 1612 | 1553 | 1619 | |
| C–C stretch (b2) | 1599 | 1446 | 1590 | |
| C–N stretch (a1) | 1280 | 1137 | 1279 | |
| C–H bending (a1) | 1168 | 1114 | 1173 | |
| C6H5NH | ||||
| N–H stretch | 3313 | 3291 | ||
| C–H stretch | 3129 | 3129 | ||
| 3122 | 3113 | |||
| C–C stretch | 1551 | 1578 | ||
| 1522 | 1566 | |||
| C–N stretch | 1303 | 1237 | ||
| 1155 | 1196 | |||