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Table 4.
Comparison of the band positions (cm−1) for propynal from ab initio and density functional theory methods using a 6-311+G(d) basis set.
| Symmetry | Assignment | Harmonic scaled (a) | Anharmonic | Experimental (b) | Mode description |
|---|---|---|---|---|---|
| A′ | v1 | 3456.3 | 3332.1 | 3326 | ≡C–H stretch |
| A′ | v2 | 2951.5 | 2769.1 | 2858 | C–H(O) stretch |
| A′ | v3 | 2195.2 | 2159.7 | 2106 | C≡C stretch |
| A′ | v4 | 1753.0 | 1721.4 | 1697 | C–O stretch |
| A′ | v5 | 1423.2 | 1432.5 | 1389 | C–H(O) rock |
| A′ | v6 | 956.9 | 940.8 | 944 | C–C stretch |
| A′ | v7 | 656.7 | 675.4 | 650 | ≡C–H in-plane wag |
| A′ | v8 | 631.3 | 630.7 | 614 | C–C=0 in-plane bend |
| A′ | v9 | 212.2 | 216.2 | 205 | C–C≡C in-plane bend |
| A″ | v10 | 1003.8 | 988.2 | 981 | C–H(O)ut-plane wag |
| A″ | v11 | 711.8 | 757.8 | 693 | ≡C–H out-plane wag |
| A″ | v12 | 273.3 | 279.1 | 261 | C–C≡C out-plane bend |
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