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Table 3
Spectroscopic parameters (MHz) of the three lowest energy conformers of 1, 2-propanediol.
| Parameter | a G′ g | g G′ a | g′ G′ g | ||||||||
|
|
|||||||||||
| A | 8572.057374 (95) | 8393.400915 (198) | 8536.771860 (108) | ||||||||
| B | 3640.099657 (37) | 3648.559609 (45) | 3604.192077 (50) | ||||||||
| C | 2790.972773 (33) | 2778.302133 (44) | 2778.337515 (52) | ||||||||
| D K ×103 | 1.863902 (170) | 2.38752 (275) | 1.862365 (315) | ||||||||
| D JK ×103 | 6.085380 (133) | 5.337883 (204) | 6.107365 (207) | ||||||||
| D J ×103 | 0.6116173 (186) | 0.6593872 (172) | 0.6178250 (226) | ||||||||
| d1 ×106 | −163.0629 (72) | −182.78504 (284) | −157.1335 (44) | ||||||||
| d2 ×106 | −62.7055 (46) | −61.6642 (103) | −60.0612 (70) | ||||||||
| H K ×109 | 69.320 (103) | 70.809 (222) | |||||||||
| H KJ ×109 | −43.356 (153) | −30.218 (183) | −43.284 (211) | ||||||||
| H JK ×109 | −12.9991 (310) | −13.913 (37) | −12.932 (104) | ||||||||
| H J ×109 | 0.1462 (33) | 0.18016 (230) | 0.1637 (37) | ||||||||
| h 1 ×1012 | −10.21 (169) | ||||||||||
| h 2 ×1012 | −73.42 (118) | −85.75 (171) | −78.60 (217) | ||||||||
| h 3 ×1012 | 25.05 (36) | 21.79 (69) | 22.29 (75) | ||||||||
| L JK ×1012 | −0.2276 (274) | −0.4312 (309) | |||||||||
Notes. Watson’s S-reduction was used in the representation Ir. Numbers in parentheses are one standard deviation in units of the least significant digits.
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