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	hartrees
Energy at 0K	-308.907419
Energy at 298.15K	-308.918846
HF Energy	-308.907419
Nuclear repulsion energy	244.419668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3798	3665	0.00
2	A_g	3023	2917	0.00
3	A_g	2956	2852	0.00
4	A_g	1533	1479	0.00
5	A_g	1500	1448	0.00
6	A_g	1457	1406	0.00
7	A_g	1375	1326	0.00
8	A_g	1264	1220	0.00
9	A_g	1080	1042	0.00
10	A_g	1052	1015	0.00
11	A_g	1025	989	0.00
12	A_g	350	337	0.00
13	A_g	325	314	0.00
14	A_u	3083	2975	86.55
15	A_u	2983	2878	111.24
16	A_u	1320	1273	1.94
17	A_u	1211	1168	2.86
18	A_u	931	899	2.03
19	A_u	743	717	0.44
20	A_u	252	243	203.75
21	A_u	91	88	18.49
22	A_u	76	74	2.18
23	B_g	3058	2951	0.00
24	B_g	2983	2879	0.00
25	B_g	1312	1266	0.00
26	B_g	1281	1236	0.00
27	B_g	1177	1135	0.00
28	B_g	801	773	0.00
29	B_g	249	240	0.00
30	B_g	147	142	0.00
31	B_u	3798	3665	28.37
32	B_u	3031	2925	68.22
33	B_u	2956	2852	115.35
34	B_u	1538	1484	4.59
35	B_u	1510	1457	1.91
36	B_u	1460	1409	18.89
37	B_u	1304	1258	70.91
38	B_u	1199	1157	34.71
39	B_u	1066	1029	203.56
40	B_u	987	953	0.86
41	B_u	507	489	35.47
42	B_u	130	125	5.11

Atom	x (Å)	y (Å)	z (Å)
O1	1.518	2.644	0.000
O2	-1.518	-2.644	0.000
C3	1.518	1.221	0.000
C4	-1.518	-1.221	0.000
C5	0.065	0.763	0.000
C6	-0.065	-0.763	0.000
H7	2.437	2.934	0.000
H8	-2.437	-2.934	0.000
H9	-0.432	1.189	0.880
H10	-0.432	1.189	-0.880
H11	0.432	-1.189	0.880
H12	0.432	-1.189	-0.880
H13	-2.035	-0.823	-0.888
H14	-2.035	-0.823	0.888
H15	2.035	0.823	-0.888
H16	2.035	0.823	0.888

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0978	1.4231	4.9149	2.3770	3.7568	0.9642	6.8383	2.5874	2.5874	4.0800	4.0800	5.0430	5.0430	2.0917	2.0917
O2	6.0978		4.9149	1.4231	3.7568	2.3770	6.8383	0.9642	4.0800	4.0800	2.5874	2.5874	2.0917	2.0917	5.0430	5.0430
C3	1.4231	4.9149		3.8961	1.5230	2.5381	1.9442	5.7368	2.1396	2.1396	2.7860	2.7860	4.1941	4.1941	1.1025	1.1025
C4	4.9149	1.4231	3.8961		2.5381	1.5230	5.7368	1.9442	2.7860	2.7860	2.1396	2.1396	1.1025	1.1025	4.1941	4.1941
C5	2.3770	3.7568	1.5230	2.5381		1.5307	3.2159	4.4643	1.0972	1.0972	2.1719	2.1719	2.7775	2.7775	2.1617	2.1617
C6	3.7568	2.3770	2.5381	1.5230	1.5307		4.4643	3.2159	2.1719	2.1719	1.0972	1.0972	2.1617	2.1617	2.7775	2.7775
H7	0.9642	6.8383	1.9442	5.7368	3.2159	4.4643		7.6289	3.4720	3.4720	4.6685	4.6685	5.9082	5.9082	2.3258	2.3258
H8	6.8383	0.9642	5.7368	1.9442	4.4643	3.2159	7.6289		4.6685	4.6685	3.4720	3.4720	2.3258	2.3258	5.9082	5.9082
H9	2.5874	4.0800	2.1396	2.7860	1.0972	2.1719	3.4720	4.6685		1.7602	2.5301	3.0821	3.1213	2.5722	3.0576	2.4946
H10	2.5874	4.0800	2.1396	2.7860	1.0972	2.1719	3.4720	4.6685	1.7602		3.0821	2.5301	2.5722	3.1213	2.4946	3.0576
H11	4.0800	2.5874	2.7860	2.1396	2.1719	1.0972	4.6685	3.4720	2.5301	3.0821		1.7602	3.0576	2.4946	3.1213	2.5722
H12	4.0800	2.5874	2.7860	2.1396	2.1719	1.0972	4.6685	3.4720	3.0821	2.5301	1.7602		2.4946	3.0576	2.5722	3.1213
H13	5.0430	2.0917	4.1941	1.1025	2.7775	2.1617	5.9082	2.3258	3.1213	2.5722	3.0576	2.4946		1.7762	4.3905	4.7362
H14	5.0430	2.0917	4.1941	1.1025	2.7775	2.1617	5.9082	2.3258	2.5722	3.1213	2.4946	3.0576	1.7762		4.7362	4.3905
H15	2.0917	5.0430	1.1025	4.1941	2.1617	2.7775	2.3258	5.9082	3.0576	2.4946	3.1213	2.5722	4.3905	4.7362		1.7762
H16	2.0917	5.0430	1.1025	4.1941	2.1617	2.7775	2.3258	5.9082	2.4946	3.0576	2.5722	3.1213	4.7362	4.3905	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.524	O1	C3	H15	111.198
O1	C3	H16	111.198	O2	C4	C6	107.524
O2	C4	H13	111.198	O2	C4	H14	111.198
C3	O1	H7	107.492	C3	C5	C6	112.431
C3	C5	H9	108.388	C3	C5	H10	108.388
C4	O2	H8	107.492	C4	C6	C5	112.431
C4	C6	H11	108.388	C4	C6	H12	108.388
C5	C3	H15	109.801	C5	C3	H16	109.801
C5	C6	H11	110.388	C5	C6	H12	110.388
C6	C4	H13	109.801	C6	C4	H14	109.801
C6	C5	H9	110.388	C6	C5	H10	110.388
H9	C5	H10	106.658	H11	C6	H12	106.658
H13	C4	H14	107.326	H15	C3	H16	107.326

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

using model chemistry: TPSSh/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 (1,4-Butanediol)

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

States and conformations

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