Open Access
Table A.1
Fundamental modes of H2NCO calculated in this study (ωB97X-D/cc-pVQZ). Energies are reported in cm−1 and intensities in km mol−1.
| Mode | E(harm) | E(anharm) | I(harm) | I(anharm) | Sym. |
|---|---|---|---|---|---|
| ν1 | 3754 | 3615 | 71.83 | 59.41 | A′ |
| ν2 | 3556 | 3401 | 11.46 | 3.85 | A′ |
| ν3 | 1895 | 1874 | 341.28 | 305.02 | A′ |
| ν4 | 1617 | 1576 | 61.12 | 39.26 | A′ |
| ν5 | 1249 | 1222 | 58.97 | 42.03 | A′ |
| ν6 | 1106 | 1099 | 0.30 | 0.05 | A′ |
| ν7 | 540 | 533 | 6.29 | 27.21 | A′ |
| ν8 | 631 | 601 | 0.47 | 0.58 | A″ |
| ν9 | 282 | 422 | 204.63 | 146.52 | A″ |
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