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	hartrees
Energy at 0K	-308.792135
Energy at 298.15K	-308.803775
Nuclear repulsion energy	245.935036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3838	3679	0.00
2	A_g	3045	2919	0.00
3	A_g	2984	2861	0.00
4	A_g	1537	1474	0.00
5	A_g	1499	1437	0.00
6	A_g	1477	1416	0.00
7	A_g	1390	1333	0.00
8	A_g	1279	1226	0.00
9	A_g	1102	1057	0.00
10	A_g	1076	1031	0.00
11	A_g	1052	1009	0.00
12	A_g	357	343	0.00
13	A_g	335	321	0.00
14	A_u	3104	2976	96.88
15	A_u	3013	2888	113.48
16	A_u	1335	1279	1.95
17	A_u	1225	1174	3.53
18	A_u	947	907	3.57
19	A_u	755	724	0.69
20	A_u	299	286	279.57
21	A_u	93	89	20.48
22	A_u	80	77	1.12
23	B_g	3080	2952	0.00
24	B_g	3014	2889	0.00
25	B_g	1324	1269	0.00
26	B_g	1297	1244	0.00
27	B_g	1180	1131	0.00
28	B_g	816	782	0.00
29	B_g	294	282	0.00
30	B_g	156	150	0.00
31	B_u	3838	3679	23.06
32	B_u	3054	2927	76.65
33	B_u	2984	2861	129.96
34	B_u	1541	1477	6.37
35	B_u	1510	1447	3.89
36	B_u	1475	1414	8.23
37	B_u	1314	1260	116.58
38	B_u	1213	1163	40.11
39	B_u	1098	1052	205.65
40	B_u	1012	970	1.93
41	B_u	520	498	42.12
42	B_u	132	127	6.98

Atom	x (Å)	y (Å)	z (Å)
O1	1.504	2.633	0.000
O2	-1.504	-2.633	0.000
C3	1.504	1.218	0.000
C4	-1.504	-1.218	0.000
C5	0.066	0.757	0.000
C6	-0.066	-0.757	0.000
H7	2.414	2.937	0.000
H8	-2.414	-2.937	0.000
H9	-0.429	1.187	0.876
H10	-0.429	1.187	-0.876
H11	0.429	-1.187	0.876
H12	0.429	-1.187	-0.876
H13	-2.021	-0.823	-0.886
H14	-2.021	-0.823	0.886
H15	2.021	0.823	-0.886
H16	2.021	0.823	0.886

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0645	1.4145	4.8871	2.3636	3.7360	0.9596	6.8106	2.5683	2.5683	4.0637	4.0637	5.0156	5.0156	2.0802	2.0802
O2	6.0645		4.8871	1.4145	3.7360	2.3636	6.8106	0.9596	4.0637	4.0637	2.5683	2.5683	2.0802	2.0802	5.0156	5.0156
C3	1.4145	4.8871		3.8716	1.5103	2.5236	1.9451	5.7120	2.1228	2.1228	2.7764	2.7764	4.1690	4.1690	1.0992	1.0992
C4	4.8871	1.4145	3.8716		2.5236	1.5103	5.7120	1.9451	2.7764	2.7764	2.1228	2.1228	1.0992	1.0992	4.1690	4.1690
C5	2.3636	3.7360	1.5103	2.5236		1.5198	3.2043	4.4500	1.0943	1.0943	2.1628	2.1628	2.7638	2.7638	2.1472	2.1472
C6	3.7360	2.3636	2.5236	1.5103	1.5198		4.4500	3.2043	2.1628	2.1628	1.0943	1.0943	2.1472	2.1472	2.7638	2.7638
H7	0.9596	6.8106	1.9451	5.7120	3.2043	4.4500		7.6047	3.4520	3.4520	4.6604	4.6604	5.8821	5.8821	2.3261	2.3261
H8	6.8106	0.9596	5.7120	1.9451	4.4500	3.2043	7.6047		4.6604	4.6604	3.4520	3.4520	2.3261	2.3261	5.8821	5.8821
H9	2.5683	4.0637	2.1228	2.7764	1.0943	2.1628	3.4520	4.6604		1.7520	2.5240	3.0725	3.1112	2.5641	3.0397	2.4769
H10	2.5683	4.0637	2.1228	2.7764	1.0943	2.1628	3.4520	4.6604	1.7520		3.0725	2.5240	2.5641	3.1112	2.4769	3.0397
H11	4.0637	2.5683	2.7764	2.1228	2.1628	1.0943	4.6604	3.4520	2.5240	3.0725		1.7520	3.0397	2.4769	3.1112	2.5641
H12	4.0637	2.5683	2.7764	2.1228	2.1628	1.0943	4.6604	3.4520	3.0725	2.5240	1.7520		2.4769	3.0397	2.5641	3.1112
H13	5.0156	2.0802	4.1690	1.0992	2.7638	2.1472	5.8821	2.3261	3.1112	2.5641	3.0397	2.4769		1.7722	4.3644	4.7105
H14	5.0156	2.0802	4.1690	1.0992	2.7638	2.1472	5.8821	2.3261	2.5641	3.1112	2.4769	3.0397	1.7722		4.7105	4.3644
H15	2.0802	5.0156	1.0992	4.1690	2.1472	2.7638	2.3261	5.8821	3.0397	2.4769	3.1112	2.5641	4.3644	4.7105		1.7722
H16	2.0802	5.0156	1.0992	4.1690	2.1472	2.7638	2.3261	5.8821	2.4769	3.0397	2.5641	3.1112	4.7105	4.3644	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.784	O1	C3	H15	111.072
O1	C3	H16	111.072	O2	C4	C6	107.784
O2	C4	H13	111.072	O2	C4	H14	111.072
C3	O1	H7	108.512	C3	C5	C6	112.787
C3	C5	H9	108.119	C3	C5	H10	108.119
C4	O2	H8	108.512	C4	C6	C5	112.787
C4	C6	H11	108.119	C4	C6	H12	108.119
C5	C3	H15	109.740	C5	C3	H16	109.740
C5	C6	H11	110.600	C5	C6	H12	110.600
C6	C4	H13	109.740	C6	C4	H14	109.740
C6	C5	H9	110.600	C6	C5	H10	110.600
H9	C5	H10	106.362	H11	C6	H12	106.362
H13	C4	H14	107.435	H15	C3	H16	107.435

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

using model chemistry: B1B95/6-311G*

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	-0.572
2	O	-0.572
3	C	-0.176
4	C	-0.176
5	C	-0.466
6	C	-0.466
7	H	0.389
8	H	0.389
9	H	0.223
10	H	0.223
11	H	0.223
12	H	0.223
13	H	0.189
14	H	0.189
15	H	0.189
16	H	0.189

	x	y	z
x	8.450	1.088	0.000
y	1.088	8.671	0.000
z	0.000	0.000	6.707

<r²>	282.468
(<r²>)^1/2	16.807

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

using model chemistry: B1B95/6-311G*

States and conformations

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