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Table 2.
Experimental spectroscopic parameters for the six observed conformers of 1,2-butanediol.
| aG′Ag 1–2 |
g′G′Ag 1–1 |
gG′Aa 1–3 |
|
|---|---|---|---|
| A/MHz | 7830.1015 (12)a | 7821.8336 (50) | 7694.37 (13) |
| B/MHz | 1945.15516 (38) | 1930.6686 (18) | 1937.5445 (46) |
| C/MHz | 1687.57121 (38) | 1678.8135 (20) | 1673.3921 (45) |
| D J /kHz | 0.16080 (41) | 0.1632 (27) | 0.1558 (21) |
| D J K /kHz | 1.9773 (25) | 1.9263 (15) | 1.8899 (49) |
| D K /kHz | 8.253 (16) | 7.80 (12) | –b |
| d 1/Hz | −18.13 (15) | −17.30 (39) | −18.9(30) |
| d 2/Hz | −4.06 (13) | −3.26 (34) | 2.72( 83) |
| N c | 77 | 192 | 70 |
| R M S d/kHz | 54 | 62 | 58 |
| a/b/ce | y/y/y | y/y/y | y/n/n |
| μ b /μ c f | 2.1(4) | 1.1(1) | – |
| aG′G′g | aG′Gg | g′GAa | |
| 2–3 | 3–2 | 4–2 | |
| A/MHz | 5509.3759 (53) | 5966.8787 (56) | 5961.4560 (44) |
| B/MHz | 2276.8059 (36) | 2207.1497 (25) | 2211.2757 (20) |
| C/MHz | 1739.5251 (40) | 1936.0736 (27) | 1937.8078 (21) |
| D J /kHz | 0.4874 (86) | 0.4438 (49) | 0.4597 (40) |
| D J K /kHz | −0.508 (75) | 0.386 (28) | – |
| D K /kHz | 9.276 (89) | 7.53 (11) | 7.16 (10) |
| d 1/Hz | −170.5 (25) | −57.60 (95) | −40.79 (87) |
| d 2/Hz | −16.85 (94) | 6.37 (68) | 3.76 (53) |
| H J K /Hz | 1.96 (24) | – | – |
| H K /Hz | 2.19 (45) | −3.12 (77) | – |
| N c | 66 | 57 | 62 |
| R M S d/kHz | 51 | 52 | 72 |
| a/b/ce | n/y/y | y/y/n | y/y/y |
| μ b /μ c f | 1.6 (2) | – | 0.6 (1) |
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