Open Access
Table 1.
Ground state molecular parameters (in MHz) of syn and anti vinyl mercaptan derived in this study compared with previously published values (Tanimoto et al. 1979; Tanimoto & Macdonald 1979) and those calculated theoretically (Calc.).
| syn-CH2CHSH | anti-CH2CHSH | |||||
|---|---|---|---|---|---|---|
| This worka | Previousa | Calc.b | This worka | Previousa | Calc.b | |
| Ae | ⋯ | ⋯ | 50 304.4 | ⋯ | ⋯ | 49 843.5 |
| ΔA0 | ⋯ | ⋯ | 431.2 | ⋯ | ⋯ | 36.4 |
| Be | ⋯ | ⋯ | 5866.0 | ⋯ | ⋯ | 5912.5 |
| ΔB0 | ⋯ | ⋯ | 38.1 | ⋯ | ⋯ | 31.9 |
| Ce | ⋯ | ⋯ | 5253.4 | ⋯ | ⋯ | 5308.9 |
| ΔC0 | ⋯ | ⋯ | 37.3 | ⋯ | ⋯ | 50.6 |
| A0 | 49 816.0376 (11) | 49 815.28 (6) | 49 873.2 | 49 423.5726 (11) | 49 422.75 (5) | 49 807.1 |
| B0 | 5835.708685 (92) | 5835.716 (14) | 5827.9 | 5897.21162 (11) | 5897.215 (9) | 5880.6 |
| C0 | 5222.075531 (85) | 5222.081 (11) | 5216.1 | 5279.43951 (13) | 5279.436 (9) | 5258.3 |
| DJ × 103 | 2.724203 (89) | 2.85 (17) | 2.716 | 3.09729 (17) | 3.12 (11) | 3.117 |
| DJK × 103 | −33.4874 (12) | −33.2 (21) | −35.89 | −37.6145 (40) | −38.5 (17) | −40.02 |
| DK | 0.79113 (14) | ⋯ | 0.8100 | 0.80990 (18) | ⋯ | 0.9496 |
| d1 × 103 | −0.424456 (88) | −0.425 (35) | −0.4239 | −0.47324 (19) | −0.498 (51) | −0.4143 |
| d2 × 103 | −0.023739 (73) | ⋯ | −0.0211 | −0.03110 (25) | ⋯ | −0.0411 |
| HKJ × 106 | −3.1367 (59) | ⋯ | ⋯ | −4.356 (31) | ⋯ | ⋯ |
| # of lines | 333 | 37 | ⋯ | 205 | 32 | ⋯ |
| RMS/kHz | 43 | ⋯ | ⋯ | 49 | ⋯ | ⋯ |
| σc | 0.95 | ⋯ | ⋯ | 1.03 | ⋯ | ⋯ |
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