Open Access
Table H.1
Calculated spectroscopic parameters (in MHz) of HNCHO cis and trans conformers in the S-reduction.
| Parameter | cis | trans |
|---|---|---|
| A | 72610.71 | 81883.12 |
| B | 12407.62 | 12028.24 |
| C | 10596.84 | 10487.66 |
| DN | 0.01003 | 0.007903 |
| DNK | 0.02089 | 0.09529 |
| DK | 1.256 | 1.962 |
| d1 | −0.002003 | −0.001256 |
| d2 | −0.000264 | −0.000230 |
| ϵaa | −2388. | −2170. |
| ϵbb | −109.4 | −100.1 |
| ϵcc | 3.848 | 3.910 |
| aF(N) | 14.23 | 13.21 |
| 3/2Taa(N) | −52.84 | −51.24 |
| 1/4(Tbb − Tcc)(N) | −26.17 | −26.12 |
| Tab(N) | −0.3635 | 0.1979 |
| 3/2χaa(N) | −6.366 | 0.4001 |
| 1/4(χbb − χcc)(N) | −1.523 | −2.569 |
| χab(N) | −2.542 | 0.7746 |
| aF(H1) | 4.403 | 5.531 |
| 3/2Taa(H1) | 7.770 | 7.732 |
| 1/4(Tbb − Tcc)(H1) | 2.032 | 2.017 |
| Tab(H1) | −5.602 | −4.618 |
| aF(H2) | −50.29 | −51.25 |
| 3/2Taa(H2) | −60.65 | 15.19 |
| 1/4(Tbb − Tcc)(H2) | 13.90 | 0.2089 |
| Tab(H2) | 9.995 | 47.63 |
The calculated A, B, C rotational constants have been Bayesian-corrected by a 0.9866 factor (see Lee & McCarthy 2020); all the other calculated parameters are equilibrium values.
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