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	hartrees
Energy at 0K	-308.553186
Energy at 298.15K	-308.564719
Nuclear repulsion energy	243.809112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3671	3633	0.00
2	A_g	2956	2926	0.00
3	A_g	2882	2852	0.00
4	A_g	1489	1474	0.00
5	A_g	1454	1439	0.00
6	A_g	1427	1413	0.00
7	A_g	1345	1331	0.00
8	A_g	1248	1235	0.00
9	A_g	1054	1043	0.00
10	A_g	1043	1032	0.00
11	A_g	1012	1001	0.00
12	A_g	353	349	0.00
13	A_g	330	326	0.00
14	A_u	3014	2982	92.22
15	A_u	2906	2876	122.65
16	A_u	1295	1282	2.33
17	A_u	1183	1171	1.90
18	A_u	923	913	3.25
19	A_u	742	734	0.93
20	A_u	296	293	261.31
21	A_u	94	93	15.91
22	A_u	79	78	3.11
23	B_g	2989	2957	0.00
24	B_g	2908	2877	0.00
25	B_g	1286	1272	0.00
26	B_g	1256	1243	0.00
27	B_g	1143	1132	0.00
28	B_g	798	790	0.00
29	B_g	292	289	0.00
30	B_g	154	152	0.00
31	B_u	3671	3633	8.25
32	B_u	2965	2935	76.22
33	B_u	2882	2852	138.73
34	B_u	1494	1478	5.65
35	B_u	1465	1449	3.56
36	B_u	1429	1414	6.88
37	B_u	1281	1268	105.72
38	B_u	1184	1171	31.44
39	B_u	1044	1033	203.05
40	B_u	978	968	1.34
41	B_u	510	505	41.42
42	B_u	135	134	6.35

Atom	x (Å)	y (Å)	z (Å)
O1	1.517	2.656	0.000
O2	-1.517	-2.656	0.000
C3	1.517	1.227	0.000
C4	-1.517	-1.227	0.000
C5	0.068	0.762	0.000
C6	-0.068	-0.762	0.000
H7	2.444	2.950	0.000
H8	-2.444	-2.950	0.000
H9	-0.431	1.196	0.884
H10	-0.431	1.196	-0.884
H11	0.431	-1.196	0.884
H12	0.431	-1.196	-0.884
H13	-2.038	-0.824	-0.895
H14	-2.038	-0.824	0.895
H15	2.038	0.824	-0.895
H16	2.038	0.824	0.895

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1171	1.4290	4.9274	2.3841	3.7679	0.9723	6.8637	2.5900	2.5900	4.0985	4.0985	5.0545	5.0545	2.1038	2.1038
O2	6.1171		4.9274	1.4290	3.7679	2.3841	6.8637	0.9723	4.0985	4.0985	2.5900	2.5900	2.1038	2.1038	5.0545	5.0545
C3	1.4290	4.9274		3.9019	1.5211	2.5436	1.9564	5.7560	2.1395	2.1395	2.7985	2.7985	4.2004	4.2004	1.1108	1.1108
C4	4.9274	1.4290	3.9019		2.5436	1.5211	5.7560	1.9564	2.7985	2.7985	2.1395	2.1395	1.1108	1.1108	4.2004	4.2004
C5	2.3841	3.7679	1.5211	2.5436		1.5307	3.2291	4.4822	1.1044	1.1044	2.1790	2.1790	2.7846	2.7846	2.1639	2.1639
C6	3.7679	2.3841	2.5436	1.5211	1.5307		4.4822	3.2291	2.1790	2.1790	1.1044	1.1044	2.1639	2.1639	2.7846	2.7846
H7	0.9723	6.8637	1.9564	5.7560	3.2291	4.4822		7.6611	3.4817	3.4817	4.6926	4.6926	5.9269	5.9269	2.3415	2.3415
H8	6.8637	0.9723	5.7560	1.9564	4.4822	3.2291	7.6611		4.6926	4.6926	3.4817	3.4817	2.3415	2.3415	5.9269	5.9269
H9	2.5900	4.0985	2.1395	2.7985	1.1044	2.1790	3.4817	4.6926		1.7688	2.5425	3.0973	3.1350	2.5814	3.0656	2.4966
H10	2.5900	4.0985	2.1395	2.7985	1.1044	2.1790	3.4817	4.6926	1.7688		3.0973	2.5425	2.5814	3.1350	2.4966	3.0656
H11	4.0985	2.5900	2.7985	2.1395	2.1790	1.1044	4.6926	3.4817	2.5425	3.0973		1.7688	3.0656	2.4966	3.1350	2.5814
H12	4.0985	2.5900	2.7985	2.1395	2.1790	1.1044	4.6926	3.4817	3.0973	2.5425	1.7688		2.4966	3.0656	2.5814	3.1350
H13	5.0545	2.1038	4.2004	1.1108	2.7846	2.1639	5.9269	2.3415	3.1350	2.5814	3.0656	2.4966		1.7894	4.3963	4.7465
H14	5.0545	2.1038	4.2004	1.1108	2.7846	2.1639	5.9269	2.3415	2.5814	3.1350	2.4966	3.0656	1.7894		4.7465	4.3963
H15	2.1038	5.0545	1.1108	4.2004	2.1639	2.7846	2.3415	5.9269	3.0656	2.4966	3.1350	2.5814	4.3963	4.7465		1.7894
H16	2.1038	5.0545	1.1108	4.2004	2.1639	2.7846	2.3415	5.9269	2.4966	3.0656	2.5814	3.1350	4.7465	4.3963	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.786	O1	C3	H15	111.245
O1	C3	H16	111.245	O2	C4	C6	107.786
O2	C4	H13	111.245	O2	C4	H14	111.245
C3	O1	H7	107.594	C3	C5	C6	112.918
C3	C5	H9	108.101	C3	C5	H10	108.101
C4	O2	H8	107.594	C4	C6	C5	112.918
C4	C6	H11	108.101	C4	C6	H12	108.101
C5	C3	H15	109.621	C5	C3	H16	109.621
C5	C6	H11	110.528	C5	C6	H12	110.528
C6	C4	H13	109.621	C6	C4	H14	109.621
C6	C5	H9	110.528	C6	C5	H10	110.528
H9	C5	H10	106.409	H11	C6	H12	106.409
H13	C4	H14	107.318	H15	C3	H16	107.318

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

using model chemistry: PBEPBE/6-311G*

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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Number	Element	Mulliken
1	O	-0.537
2	O	-0.537
3	C	-0.191
4	C	-0.191
5	C	-0.450
6	C	-0.450
7	H	0.377
8	H	0.377
9	H	0.216
10	H	0.216
11	H	0.216
12	H	0.216
13	H	0.185
14	H	0.185
15	H	0.185
16	H	0.185

	x	y	z
x	8.944	1.233	0.000
y	1.233	9.181	0.000
z	0.000	0.000	6.981

<r²>	286.706
(<r²>)^1/2	16.932

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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