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	hartrees
Energy at 0K	-308.005905
Energy at 298.15K
HF Energy	-307.015973
Nuclear repulsion energy	245.216104

Atom	x (Å)	y (Å)	z (Å)
O1	1.510	2.640	0.000
O2	-1.510	-2.640	0.000
C3	1.510	1.221	0.000
C4	-1.510	-1.221	0.000
C5	0.064	0.761	0.000
C6	-0.064	-0.761	0.000
H7	2.420	2.943	0.000
H8	-2.420	-2.943	0.000
H9	-0.430	1.184	0.877
H10	-0.430	1.184	-0.877
H11	0.430	-1.184	0.877
H12	0.430	-1.184	-0.877
H13	-2.020	-0.818	-0.883
H14	-2.020	-0.818	0.883
H15	2.020	0.818	-0.883
H16	2.020	0.818	0.883

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0826	1.4190	4.9017	2.3713	3.7472	0.9588	6.8270	2.5794	2.5794	4.0689	4.0689	5.0194	5.0194	2.0882	2.0882
O2	6.0826		4.9017	1.4190	3.7472	2.3713	6.8270	0.9588	4.0689	4.0689	2.5794	2.5794	2.0882	2.0882	5.0194	5.0194
C3	1.4190	4.9017		3.8838	1.5179	2.5305	1.9472	5.7253	2.1293	2.1293	2.7782	2.7782	4.1708	4.1708	1.0964	1.0964
C4	4.9017	1.4190	3.8838		2.5305	1.5179	5.7253	1.9472	2.7782	2.7782	2.1293	2.1293	1.0964	1.0964	4.1708	4.1708
C5	2.3713	3.7472	1.5179	2.5305		1.5270	3.2112	4.4590	1.0916	1.0916	2.1644	2.1644	2.7589	2.7589	2.1471	2.1471
C6	3.7472	2.3713	2.5305	1.5179	1.5270		4.4590	3.2112	2.1644	2.1644	1.0916	1.0916	2.1471	2.1471	2.7589	2.7589
H7	0.9588	6.8270	1.9472	5.7253	3.2112	4.4590		7.6195	3.4618	3.4618	4.6643	4.6643	5.8847	5.8847	2.3356	2.3356
H8	6.8270	0.9588	5.7253	1.9472	4.4590	3.2112	7.6195		4.6643	4.6643	3.4618	3.4618	2.3356	2.3356	5.8847	5.8847
H9	2.5794	4.0689	2.1293	2.7782	1.0916	2.1644	3.4618	4.6643		1.7544	2.5185	3.0693	3.1034	2.5561	3.0386	2.4770
H10	2.5794	4.0689	2.1293	2.7782	1.0916	2.1644	3.4618	4.6643	1.7544		3.0693	2.5185	2.5561	3.1034	2.4770	3.0386
H11	4.0689	2.5794	2.7782	2.1293	2.1644	1.0916	4.6643	3.4618	2.5185	3.0693		1.7544	3.0386	2.4770	3.1034	2.5561
H12	4.0689	2.5794	2.7782	2.1293	2.1644	1.0916	4.6643	3.4618	3.0693	2.5185	1.7544		2.4770	3.0386	2.5561	3.1034
H13	5.0194	2.0882	4.1708	1.0964	2.7589	2.1471	5.8847	2.3356	3.1034	2.5561	3.0386	2.4770		1.7655	4.3583	4.7024
H14	5.0194	2.0882	4.1708	1.0964	2.7589	2.1471	5.8847	2.3356	2.5561	3.1034	2.4770	3.0386	1.7655		4.7024	4.3583
H15	2.0882	5.0194	1.0964	4.1708	2.1471	2.7589	2.3356	5.8847	3.0386	2.4770	3.1034	2.5561	4.3583	4.7024		1.7655
H16	2.0882	5.0194	1.0964	4.1708	2.1471	2.7589	2.3356	5.8847	2.4770	3.0386	2.5561	3.1034	4.7024	4.3583	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.646	O1	C3	H15	111.589
O1	C3	H16	111.589	O2	C4	C6	107.646
O2	C4	H13	111.589	O2	C4	H14	111.589
C3	O1	H7	108.399	C3	C5	C6	112.421
C3	C5	H9	108.256	C3	C5	H10	108.256
C4	O2	H8	108.399	C4	C6	C5	112.421
C4	C6	H11	108.256	C4	C6	H12	108.256
C5	C3	H15	109.373	C5	C3	H16	109.373
C5	C6	H11	110.387	C5	C6	H12	110.387
C6	C4	H13	109.373	C6	C4	H14	109.373
C6	C5	H9	110.387	C6	C5	H10	110.387
H9	C5	H10	106.946	H11	C6	H12	106.946
H13	C4	H14	107.248	H15	C3	H16	107.248

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: MP3/6-31+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 (1,4-Butanediol)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)