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Table 2
Spectroscopic parameters of the gauche conformer of 2-hydroxyacetonitrile.
| Parameters in MHz | This work | Cazzoli et al.a | Theoryb |
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| Rotational and centrifugal distortion constants | |||
| A | 33 609.53194(27)c | 0−: 33 605.57(22) | 33 621.46 |
| 0+: 33 611.68(22) | |||
| B | 4838.014347(41) | 0−: 4840.44(4) | 4828.88 |
| 0+: 4835.51(4) | |||
| C | 4377.304462(40) | 0−: 4377.60(3) | 4370.77 |
| 0+: 4376.44(3) | |||
| DJ ∗ 103 | 3.093051(44) | 2.7 (0.8) | 3.079 |
| DJK ∗ 103 | −63.89803(34) | −81 (5) | −65.329 |
| DK ∗ 103 | 969.2208(61) | 958.548 | |
| d1 ∗ 103 | −0.695725(10) | −0.68705 | |
| d2 ∗ 103 | −0.041757(18) | −0.03659 | |
| HJ ∗ 106 | 0.0107392(81) | ||
| HJK ∗ 106 | −0.16090(71) | ||
| HKJ ∗ 106 | −3.6005(17) | ||
| HK ∗ 106 | 82.883(56) | ||
| h1 ∗ 106 | 0.0044035(40) | ||
| h2 ∗ 106 | 0.0005288(27) | ||
| h3 ∗ 106 | 0.00007335(95) | ||
| LK ∗ 109 | −3.14(17) | ||
| LKKJ ∗ 109 | 0.3292(25) | ||
| LJK ∗ 109 | −0.04864(29) | ||
| LJJK ∗ 109 | 0.001496(12) | ||
| LJ ∗ 109 | −0.00005190(75) | ||
| l1 ∗ 109 | −0.00002619(46) | ||
| l2 ∗ 109 | −0.00000544(39) | ||
| l3 ∗ 109 | −0.00000236(17) | ||
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| Tunneling splitting constants | |||
| E | 112 672.5526(30) | 110 700 fixed | 96563.148d |
| E J | 1.0954348(39) | ||
| E K | −13.606157(53) | ||
| EJJ ∗ 103 | −0.00749(11) | ||
| EJK ∗ 103 | −0.19132(72) | ||
| EKK ∗ 103 | 0.44739(78) | ||
| E2 | 0.331606(22) | ||
| E2J ∗ 103 | −0.0073918(30) | ||
| E2K ∗ 103 | 1.339(22) | ||
| E2JJ ∗ 109 | 0.07826(71) | ||
| E2JK ∗ 109 | −21.80(20) | ||
| E4 ∗ 106 | −5.215(60) | ||
| E4J ∗ 109 | 0.1756(13) | ||
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| Coriolis coupling constants | |||
| F bc | −5.7926(14) | ||
| FbcK ∗ 103 | 43.41(74) | ||
| FbcJ ∗ 103 | −0.113411(86) | ||
| FbcKK ∗ 106 | −19.08(43) | ||
| FbcJK ∗ 106 | 0.4789(72) | ||
| F2bc ∗ 106 | 86.5(14) | ||
| F ac | 75.52596(18) | ||
| FacJ ∗ 103 | −0.05771(28) | ||
| FacK ∗ 103 | 9.943(25) | ||
| FacJK ∗ 106 | 0.485(16) | ||
| FacKK ∗ 106 | −9.229(30) | ||
|
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|||
| Number of distinct lines | 5128 | ||
| Number of parameters | 47 | ||
|
75, 25 | ||
| Standard deviation of the fit (in kHz) | 29.2 | ||
| Weighted deviation of fit | 0.931 | ||
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