Open Access
Table B.1
Quantum-chemically calculated harmonic and anharmonic vibrational frequencies (cm−1) of isobutene and experimental data (cm−1).
| Symmetry | Normal modes | Harmonic frequency | Anharmonic frequency | Observed in Infrared | Observed in Raman | |
|---|---|---|---|---|---|---|
| gas phasea R/Q/P | gas phasea | solid phaseb | ||||
| A1 | v1 | 3130.1 | 2987.2 | 2990/2980.4/2968 | 2989 | 2988 |
| v2 | 3102.4 | 2962.5 | 2940.8 | 2930 | 2942 | |
| v3 | 3013.6 | 2911.5 | — | 2911 | 2916 | |
| v4 | 1713.3 | 1666.6 | 1661.1 | 1655 | 1653 | |
| v5 | 1502.4 | 1466.8 | 1469.6 | 1462 | 1458 | |
| v6 | 1444.3 | 1413.5 | — | 1416 | 1421 | |
| v7 | 1414.8 | 1377.4 | 1392/1381.2/1370 | 1366 | 1376 | |
| v8 | 1085.2 | 1070.2 | 1075/1063.9/1054 | 1058 | 1058 | |
| v9 | 814.4 | 797.5 | — | 803 | 809 | |
| v10 | 379.3 | 393.6 | — | 383 | 389 | |
| A2 | v11 | 3048.1 | 2908.0 | — | 2970 | 2956 |
| v12 | 1471.6 | 1438.3 | — | 1459 | 1438 | |
| v13 | 1022.2 | 998.2 | — | — | 969 | |
| v14 | 703.4 | 694.0 | — | — | 685 | |
| v15 | 168.6 | 185.2 | — | — | 209d | |
| B1 | v16 | 3050.8 | 2909.0 | 2944.9 | — | 2956 |
| v17 | 1489.5 | 1445.4 | −/1443.7/1426 | 1439 | 1458 | |
| v18 | 1108.6 | 1081.1 | 1079 | — | 1085 | |
| v19 | 923.1 | 906.8 | 906/889.7/873 | 883 | 889 | |
| v20 | 442.3 | 445.0 | 445/429.1/412 | 431 | 438 | |
| v21 | 210.0 | 213.9 | 197.6c | — | 239d | |
| B2 | v22 | 3207.1 | 3064.7 | 3096/3086.0/3074 | 3079 | 3077 |
| v23 | 3100.8 | 2960.9 | — | 2970 | 2968 | |
| v24 | 3008.0 | 2893.1 | 2892.9/2882 | 2892 | 2898 | |
| v25 | 1483.4 | 1457.0 | 1458.4 | 1439 | 1430 | |
| v26 | 1409.5 | 1377.0 | — | 1386 | 1386 | |
| v27 | 1296.4 | 1267.3 | 1292/1281.9/1270 | 1281 | 1271 | |
| v28 | 987.3 | 975.0 | — | — | 996 | |
| v29 | 961.2 | 951.6 | 973.7 | 972 | 958 | |
| v30 | 439.2 | 444.1 | — | — | 438 | |
Notes. (a) Pathak & Fletcher (1969)(b) Harris & Levin (1971b)(c) Durig et al. (1977)(d) Harris & Levin (1971a)
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