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	hartrees
Energy at 0K	-307.990750
Energy at 298.15K
HF Energy	-307.030780
Nuclear repulsion energy	256.124878

Atom	x (Å)	y (Å)	z (Å)
O1	1.152	1.324	-0.265
H2	1.976	1.731	0.032
O3	-2.662	-0.356	-0.157
H4	-3.428	0.214	-0.020
C5	2.193	-0.872	-0.047
H6	2.235	-0.985	-1.130
H7	3.138	-0.442	0.293
H8	2.088	-1.857	0.409
C9	1.026	0.029	0.333
H10	0.994	0.127	1.427
C11	-0.300	-0.534	-0.141
H12	-0.447	-1.522	0.303
H13	-0.271	-0.656	-1.226
C14	-1.478	0.344	0.231
H15	-1.468	0.533	1.312
H16	-1.394	1.306	-0.282

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9655	4.1688	4.7193	2.4395	2.6923	2.7154	3.3836	1.4315	2.0788	2.3615	3.3133	2.6211	2.8503	3.1588	2.5467
H2	0.9655		5.0887	5.6129	2.6131	2.9655	2.4785	3.6099	1.9717	2.3413	3.2156	4.0649	3.5116	3.7270	3.8641	3.4112
O3	4.1688	5.0887		0.9644	4.8832	5.0315	5.8176	5.0129	3.7403	4.0135	2.3687	2.5452	2.6357	1.4286	2.0905	2.0932
H4	4.7193	5.6129	0.9644		5.7249	5.8934	6.6060	5.9070	4.4721	4.6538	3.2187	3.4648	3.4892	1.9704	2.3910	2.3231
C5	2.4395	2.6131	4.8832	5.7249		1.0902	1.0921	1.0910	1.5221	2.1466	2.5172	2.7409	2.7408	3.8770	4.1497	4.2029
H6	2.6923	2.9655	5.0315	5.8934	1.0902		1.7708	1.7756	2.1514	3.0523	2.7577	3.0872	2.5293	4.1714	4.6876	4.3741
H7	2.7154	2.4785	5.8176	6.6060	1.0921	1.7708		1.7661	2.1639	2.4913	3.4661	3.7436	3.7387	4.6828	4.8169	4.8915
H8	3.3836	3.6099	5.0129	5.9070	1.0910	1.7756	1.7661		2.1659	2.4841	2.7841	2.5584	3.1117	4.1942	4.3781	4.7544
C9	1.4315	1.9717	3.7403	4.4721	1.5221	2.1514	2.1639	2.1659		1.0994	1.5168	2.1394	2.1412	2.5262	2.7264	2.8047
H10	2.0788	2.3413	4.0135	4.6538	2.1466	3.0523	2.4913	2.4841	1.0994		2.1380	2.4618	3.0426	2.7552	2.4980	3.1647
C11	2.3615	3.2156	2.3687	3.2187	2.5172	2.7577	3.4661	2.7841	1.5168	2.1380		1.0926	1.0928	1.5158	2.1477	2.1455
H12	3.3133	4.0649	2.5452	3.4648	2.7409	3.0872	3.7436	2.5584	2.1394	2.4618	1.0926		1.7661	2.1334	2.5065	3.0389
H13	2.6211	3.5116	2.6357	3.4892	2.7408	2.5293	3.7387	3.1117	2.1412	3.0426	1.0928	1.7661		2.1396	3.0472	2.4493
C14	2.8503	3.7270	1.4286	1.9704	3.8770	4.1714	4.6828	4.1942	2.5262	2.7552	1.5158	2.1334	2.1396		1.0975	1.0927
H15	3.1588	3.8641	2.0905	2.3910	4.1497	4.6876	4.8169	4.3781	2.7264	2.4980	2.1477	2.5065	3.0472	1.0975		1.7729
H16	2.5467	3.4112	2.0932	2.3231	4.2029	4.3741	4.8915	4.7544	2.8047	3.1647	2.1455	3.0389	2.4493	1.0927	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.331	O1	C9	H10	109.749
O1	C9	C11	106.413	H2	O1	C9	109.135
O3	C14	C11	107.083	O3	C14	H15	111.025
O3	C14	H16	111.547	H4	O3	C14	109.318
C5	C9	H10	108.870	C5	C9	C11	111.856
H6	C5	H7	108.475	H6	C5	H8	108.980
H6	C5	C9	109.776	H7	C5	H8	107.995
H7	C5	C9	110.663	H8	C5	C9	110.888
C9	C11	H12	109.069	C9	C11	H13	109.197
C9	C11	C14	112.816	H10	C9	C11	108.560
C11	C14	H15	109.491	C11	C14	H16	109.599
H12	C11	H13	107.835	H12	C11	C14	108.664
H13	C11	C14	109.137	H15	C14	H16	108.081

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)

using model chemistry: MP2/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)