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Home All issues Volume 619 (November 2018) A&A, 619 (2018) A140 Full HTML
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Table 1.

Theoretical results for the 24 hydrogen bonded conformers of 1,2-butanediol, obtained at the B3LYP-D3/aug-cc-pVTZ level of calculation.

Conf. E e
Hartree 		Δ E e
kJ mol 		E 0
Hartree 		Δ E 0
kJ mol 		A e
MHz 		B e
MHz 		C e
MHz 		μ a
D 		μ b
D 		μ c
D 		μ
D
1–1 g′G′Ag −309.028967 0.22 −308.887333 0.54 7812.70 1921.23 1671.84 −0.21 1.68 −1.44 2.22
1–2 aG′Ag −309.029044 0.01 −308.887539 0.00 7811.31 1937.00 1681.80 1.28 1.85 −0.44 2.29
1–3 gG′Aa −309.029049 0.00 −308.887525 0.04 7673.24 1929.04 1666.98 −2.59 0.19 −0.36 2.62
1–4 gG′Ag′ −309.028531 1.36 −308.886956 1.53 7575.92 1928.69 1670.44 −2.00 −0.56 1.44 2.53
2–1 g′G′G′g −309.027943 2.90 −308.886183 3.56 5462.10 2246.60 1722.97 0.72 1.87 −1.17 2.33
2–2 aG′G′g −309.028000 2.75 −308.886357 3.10 5473.98 2266.50 1730.92 0.17 2.27 −0.71 2.38
2–3 gG′G′a −309.028166 2.32 −308.886490 2.75 5380.29 2270.34 1723.68 −2.33 1.29 −0.46 2.71
2–4 gG′G′g′ −309.027882 3.06 −308.886114 3.74 5339.64 2275.19 1725.25 −2.17 0.55 1.38 2.63
3–1 g′G′Gg −309.027612 3.77 −308.885747 4.70 5943.35 2179.45 1916.68 −0.31 1.24 −1.72 2.15
3–2 aG′Gg −309.027670 3.62 −308.885939 4.20 5989.98 2190.10 1918.80 −0.75 2.16 0.20 2.30
3–3 gG′Ga −309.027468 4.15 −308.885711 4.80 5860.98 2187.51 1905.08 −2.19 0.90 −0.86 2.52
3–4 gG′Gg′ −309.026817 5.86 −308.885003 6.66 5857.83 2172.14 1893.94 −2.50 −0.49 0.63 2.62
4–1 g′GAg −309.027808 3.26 −308.886180 3.57 5923.82 2207.55 1929.32 −0.52 −1.19 1.71 2.15
4–2 g′GAa −309.028170 2.31 −308.886649 2.34 5910.35 2207.26 1926.18 −2.25 −0.48 0.83 2.44
4–3 aGAg′ −309.027642 3.69 −308.886103 3.77 5944.60 2210.23 1936.49 1.71 −1.42 −0.79 2.36
4–4 gGAg′ −309.027706 3.52 −308.885939 4.20 5968.54 2181.83 1912.71 0.32 −2.32 0.35 2.37
5–1 g′GG′g −309.027548 3.94 −308.885701 4.82 4289.99 2766.95 2038.48 −0.10 −1.07 1.72 2.03
5–2 g′GG′a −309.028261 2.07 −308.886489 2.76 4344.00 2735.29 2027.60 −1.61 −1.64 0.38 2.34
5–3 aGG′g′ −309.027233 4.77 −308.885610 5.06 4333.14 2736.56 2033.05 −0.18 −2.17 0.72 2.29
5–4 gGG′g′ −309.027064 5.21 −308.885278 5.93 4342.28 2696.48 2008.62 1.85 −1.70 −0.07 2.51
6–1 g′GGg −309.025186 10.14 −308.883306 11.11 4147.98 2944.79 2376.10 −0.24 −1.89 −1.05 2.18
6–2 g′GGa −309.025791 8.55 −308.884149 8.90 4139.47 2955.26 2368.80 1.68 −1.59 −0.73 2.43
6–3 aGGg′ −309.025068 10.45 −308.883380 10.92 4166.68 2925.26 2365.31 1.47 −1.43 −1.33 2.45
6–4 aGGg′ −309.025192 10.12 −308.883293 11.15 4181.25 2915.52 2343.73 1.07 1.68 −1.37 2.42

Notes. Columns are: electronic energy values and corresponding zero-point vibration corrected values, equilibrium rotational constants, and electric dipole moment components.

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