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	hartrees
Energy at 0K	-308.143073
Energy at 298.15K
HF Energy	-307.039236
Nuclear repulsion energy	257.036255

Atom	x (Å)	y (Å)	z (Å)
O1	1.131	1.318	-0.266
H2	1.975	1.689	0.004
O3	-2.652	-0.354	-0.167
H4	-3.394	0.238	-0.023
C5	2.199	-0.853	-0.051
H6	2.238	-0.960	-1.136
H7	3.143	-0.417	0.286
H8	2.108	-1.843	0.399
C9	1.024	0.032	0.337
H10	0.996	0.136	1.433
C11	-0.299	-0.545	-0.132
H12	-0.445	-1.532	0.313
H13	-0.271	-0.670	-1.217
C14	-1.478	0.335	0.237
H15	-1.477	0.517	1.320
H16	-1.383	1.303	-0.264

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9609	4.1371	4.6582	2.4286	2.6779	2.7139	3.3751	1.4247	2.0741	2.3523	3.3084	2.6120	2.8327	3.1564	2.5137
H2	0.9609		5.0609	5.5615	2.5522	2.8963	2.4251	3.5568	1.9394	2.3260	3.1906	4.0412	3.4790	3.7159	3.8761	3.3905
O3	4.1371	5.0609		0.9595	4.8777	5.0212	5.8131	5.0200	3.7304	4.0134	2.3611	2.5479	2.6210	1.4203	2.0862	2.0892
H4	4.6582	5.5615	0.9595		5.6976	5.8637	6.5767	5.8974	4.4369	4.6256	3.1940	3.4556	3.4639	1.9360	2.3568	2.2885
C5	2.4286	2.5522	4.8777	5.6976		1.0911	1.0930	1.0916	1.5210	2.1504	2.5177	2.7538	2.7379	3.8741	4.1556	4.1854
H6	2.6779	2.8963	5.0212	5.8637	1.0911		1.7708	1.7752	2.1513	3.0561	2.7594	3.1020	2.5270	4.1671	4.6921	4.3574
H7	2.7139	2.4251	5.8131	6.5767	1.0930	1.7708		1.7653	2.1670	2.4963	3.4695	3.7574	3.7393	4.6818	4.8261	4.8728
H8	3.3751	3.5568	5.0200	5.8974	1.0916	1.7752	1.7653		2.1672	2.4947	2.7861	2.5736	3.1069	4.1990	4.3906	4.7461
C9	1.4247	1.9394	3.7304	4.4369	1.5210	2.1513	2.1670	2.1672		1.1004	1.5174	2.1462	2.1419	2.5218	2.7308	2.7872
H10	2.0741	2.3260	4.0134	4.6256	2.1504	3.0561	2.4963	2.4947	1.1004		2.1418	2.4726	3.0460	2.7546	2.5049	3.1462
C11	2.3523	3.1906	2.3611	3.1940	2.5177	2.7594	3.4695	2.7861	1.5174	2.1418		1.0931	1.0933	1.5165	2.1506	2.1462
H12	3.3084	4.0412	2.5479	3.4556	2.7538	3.1020	3.7574	2.5736	2.1462	2.4726	1.0931		1.7657	2.1357	2.5063	3.0419
H13	2.6120	3.4790	2.6210	3.4639	2.7379	2.5270	3.7393	3.1069	2.1419	3.0460	1.0933	1.7657		2.1400	3.0502	2.4565
C14	2.8327	3.7159	1.4203	1.9360	3.8741	4.1671	4.6818	4.1990	2.5218	2.7546	1.5165	2.1357	2.1400		1.0989	1.0938
H15	3.1564	3.8761	2.0862	2.3568	4.1556	4.6921	4.8261	4.3906	2.7308	2.5049	2.1506	2.5063	3.0502	1.0989		1.7714
H16	2.5137	3.3905	2.0892	2.2885	4.1854	4.3574	4.8728	4.7461	2.7872	3.1462	2.1462	3.0419	2.4565	1.0938	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.026	O1	C9	H10	109.779
O1	C9	C11	106.127	H2	O1	C9	107.171
O3	C14	C11	106.978	O3	C14	H15	111.172
O3	C14	H16	111.749	H4	O3	C14	107.292
C5	C9	H10	109.177	C5	C9	C11	111.916
H6	C5	H7	108.348	H6	C5	H8	108.846
H6	C5	C9	109.794	H7	C5	H8	107.815
H7	C5	C9	110.929	H8	C5	C9	111.030
C9	C11	H12	109.525	C9	C11	H13	109.179
C9	C11	C14	112.442	H10	C9	C11	108.751
C11	C14	H15	109.598	C11	C14	H16	109.551
H12	C11	H13	107.721	H12	C11	C14	108.766
H13	C11	C14	109.093	H15	C14	H16	107.783

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

using model chemistry: MP2/6-31G(2df,p)

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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