Table 1
Spectroscopic parameters of H2NCO in the S-reduction and relevant fit information.
| Parameter | Units | Calculated (a) | Exp. υ = 0 |
|---|---|---|---|
| A | /MHz | 126 337.24 | 126 264.599(88) |
| B | /MHz | 11 145.76 | 11 167. 74476(52) |
| C | /MHz | 10 242.17 | 10 256.93328(49) |
| DN | /kHz | 8.043 | 8.21279(66) |
| DNK | /kHz | −237.9 | −225.0451(79) |
| DK | /kHz | 9604. | 10 156.(86) |
| d1 | /kHz | −1.190 | −1.20138(23) |
| d2 | /kHz | −0.05559 | −0.06736(29) |
| HN | /Hz | 0.01449 | 0.01410(37) |
| HNK | /Hz | −0.7904 | −0.8267(56) |
| HKN | /Hz | −54.96 | −52.140(56) |
| HK | /Hz | 2201. | [2201.] |
| h1 | /Hz | 0.005175 | [0.005175] |
| h2 | /Hz | 0.0004652 | [0.0004652] |
| h3 | /Hz | 0.0001187 | [0.0001187] |
| ϵaa | /MHz | 978.7 | 871.443(70) |
| ϵbb | /MHz | 10.52 | 4.405(10) |
| ϵcc | /MHz | −42.69 | −40.195(10) |
| (ϵab + ϵba)/2 | /MHz | −16.207(51) | |
| DNs | /kHz | 0.0572(60) | |
| DKs | /kHz | −189.3(10) | |
| aF(N) | /MHz | 82.37 | 82.888(55) |
| 3/2Taa (N) | /MHz | 9.089 | 8.84(22) |
| 1/4(Tbb − Tcc)(N) | /MHz | 0.9333 | [0.9333] |
| Tab (N) | /MHz | −4.288 | [−4.288] |
| 3/2χaa (N) | /MHz | 3.255 | [3.255] |
| 1/4(χbb − χcc)(N) | /MHz | 1.685 | [1.685] |
| χab(N) | /MHz | −0.3841 | [−0.3841] |
| aF(H1) | /MHz | 76.73 | 79.863(96) |
| 3/2Taa(H1) | /MHz | 3.063 | [3.063] |
| 1/4(Tbb − Tcc)(H1) | /MHz | 3.153 | [3.153] |
| Tab(H1) | /MHz | −5.060 | [−5.060] |
| aF(H2) | /MHz | −1.067 | −2.28(19) |
| 3/2Taa(H2) | /MHz | 24.68 | 24.93(59) |
| 1/4(Tbb − Tcc)(H2) | /MHz | 0.7960 | [0.7960] |
| Tab(H2) | /MHz | 1.038 | [1.038] |
| #/n(b) | 3588/1441 | ||
| N′max, K′amax | 31 12 | ||
| RMS (c) | /MHz | 0.107 | |
| σ(d) | 0.84 | ||
Notes. Calculated parameters are compared with those derived from the fit of the experimental measurements. 1σ errors are reported within parentheses in the unit of the last digit; they have been formatted using the PIFORM software developed by Kisiel (2001). (a)The calculated A, B, C rotational constants have been Bayesian-corrected by a factor of 0.9866 (see Lee & McCarthy 2020); all the other calculated parameters are equilibrium values. (b)Number of lines (#) and number of different frequencies (n). (c)Root mean square value. (d)Weighted standard deviation.
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