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Table 2
Spectroscopic parameters of the two conformers of 3-methylbutyronitrile (MHz).
| Parameter | Value | Value |
|---|---|---|
| gauche -Conformer | anti -Conformer | |
| A | 5293.815739 (54) | 7363.745484 (92) |
| B | 2456.4351918 (226) | 2107.1641996 (219) |
| C | 2270.2489771 (220) | 1762.0787378 (211) |
| DK × 103 | −2.779842 (154) | 2.46956 (165) |
| DJK × 103 | 4.610103 (59) | 4.022356 (122) |
| DJ × 103 | 1.1092278 (77) | 0.3460625 (91) |
| d1 × 106 | 36.3007 (56) | −68.7804 (58) |
| d2 × 106 | 4.0964 (41) | −20.4636 (50) |
| HK × 109 | −89.044 (95) | −336.55 (244) |
| HKJ × 109 | 114.864 (52) | −68.055 (102) |
| HJK × 109 | −17.0027 (178) | −2.6332 (236) |
| HJ × 109 | 0.87726 (76) | 0.19526 (148) |
| h1 × 109 | −0.15617 (57) | 0.05780 (41) |
| h2 × 1012 | −9.86 (49) | 17.74 (36) |
| h3 × 1012 | 2.986 (198) | 8.318 (107) |
| LKKJ × 1012 | −0.9083 (180) | −3.1834 (258) |
| LJK × 1012 | −0.1446 (78) | −0.2924 (62) |
| LJJK × 1012 | 0.05210 (170) | 0.01622 (143) |
| LJ × 1015 | −0.331 (76) | |
| l4 × 1015 | −0.0295 (53) | |
| χaa | −1.44002 (59) | −3.07713 (67) |
| χbb | 2.01104 (76) | 1.24843 (87) |
 |
−0.57102 (66) | 1.82870 (66) |
 |
3.1 | |
| RMS | 0.89 | 0.92 |
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