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	hartrees
Energy at 0K	-308.860555
Energy at 298.15K	-308.872274
Nuclear repulsion energy	245.791200

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3862	3686	0.00
2	A_g	3052	2912	0.00
3	A_g	2994	2857	0.00
4	A_g	1546	1475	0.00
5	A_g	1508	1439	0.00
6	A_g	1487	1419	0.00
7	A_g	1404	1340	0.00
8	A_g	1289	1230	0.00
9	A_g	1111	1060	0.00
10	A_g	1086	1037	0.00
11	A_g	1057	1009	0.00
12	A_g	363	347	0.00
13	A_g	342	326	0.00
14	A_u	3111	2969	98.18
15	A_u	3022	2884	109.49
16	A_u	1345	1284	1.72
17	A_u	1235	1179	3.60
18	A_u	959	916	3.56
19	A_u	763	728	0.80
20	A_u	306	292	284.48
21	A_u	99	94	18.82
22	A_u	80	77	2.18
23	B_g	3086	2945	0.00
24	B_g	3023	2885	0.00
25	B_g	1338	1277	0.00
26	B_g	1306	1247	0.00
27	B_g	1189	1135	0.00
28	B_g	825	787	0.00
29	B_g	301	288	0.00
30	B_g	158	150	0.00
31	B_u	3862	3686	24.18
32	B_u	3060	2920	77.90
33	B_u	2993	2857	126.58
34	B_u	1549	1479	6.69
35	B_u	1518	1449	4.20
36	B_u	1484	1417	7.71
37	B_u	1328	1268	113.65
38	B_u	1226	1170	45.59
39	B_u	1106	1056	205.87
40	B_u	1016	970	2.23
41	B_u	528	504	42.93
42	B_u	137	131	7.13

Atom	x (Å)	y (Å)	z (Å)
O1	1.274	2.755	0.000
O2	-1.274	-2.755	0.000
C3	1.394	1.346	0.000
C4	-1.394	-1.346	0.000
C5	0.000	0.761	0.000
C6	0.000	-0.761	0.000
H7	2.153	3.136	0.000
H8	-2.153	-3.136	0.000
H9	-0.531	1.145	0.877
H10	-0.531	1.145	-0.877
H11	0.531	-1.145	0.877
H12	0.531	-1.145	-0.877
H13	-1.943	-0.997	-0.886
H14	-1.943	-0.997	0.886
H15	1.943	0.997	-0.886
H16	1.943	0.997	0.886

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0703	1.4138	4.8924	2.3662	3.7394	0.9586	6.8153	2.5727	2.5727	4.0658	4.0658	5.0214	5.0214	2.0794	2.0794
O2	6.0703		4.8924	1.4138	3.7394	2.3662	6.8153	0.9586	4.0658	4.0658	2.5727	2.5727	2.0794	2.0794	5.0214	5.0214
C3	1.4138	4.8924		3.8755	1.5116	2.5263	1.9442	5.7159	2.1248	2.1248	2.7784	2.7784	4.1730	4.1730	1.0998	1.0998
C4	4.8924	1.4138	3.8755		2.5263	1.5116	5.7159	1.9442	2.7784	2.7784	2.1248	2.1248	1.0998	1.0998	4.1730	4.1730
C5	2.3662	3.7394	1.5116	2.5263		1.5216	3.2060	4.4522	1.0950	1.0950	2.1642	2.1642	2.7664	2.7664	2.1490	2.1490
C6	3.7394	2.3662	2.5263	1.5116	1.5216		4.4522	3.2060	2.1642	2.1642	1.0950	1.0950	2.1490	2.1490	2.7664	2.7664
H7	0.9586	6.8153	1.9442	5.7159	3.2060	4.4522		7.6082	3.4554	3.4554	4.6613	4.6613	5.8866	5.8866	2.3246	2.3246
H8	6.8153	0.9586	5.7159	1.9442	4.4522	3.2060	7.6082		4.6613	4.6613	3.4554	3.4554	2.3246	2.3246	5.8866	5.8866
H9	2.5727	4.0658	2.1248	2.7784	1.0950	2.1642	3.4554	4.6613		1.7540	2.5246	3.0741	3.1133	2.5659	3.0422	2.4791
H10	2.5727	4.0658	2.1248	2.7784	1.0950	2.1642	3.4554	4.6613	1.7540		3.0741	2.5246	2.5659	3.1133	2.4791	3.0422
H11	4.0658	2.5727	2.7784	2.1248	2.1642	1.0950	4.6613	3.4554	2.5246	3.0741		1.7540	3.0422	2.4791	3.1133	2.5659
H12	4.0658	2.5727	2.7784	2.1248	2.1642	1.0950	4.6613	3.4554	3.0741	2.5246	1.7540		2.4791	3.0422	2.5659	3.1133
H13	5.0214	2.0794	4.1730	1.0998	2.7664	2.1490	5.8866	2.3246	3.1133	2.5659	3.0422	2.4791		1.7726	4.3687	4.7146
H14	5.0214	2.0794	4.1730	1.0998	2.7664	2.1490	5.8866	2.3246	2.5659	3.1133	2.4791	3.0422	1.7726		4.7146	4.3687
H15	2.0794	5.0214	1.0998	4.1730	2.1490	2.7664	2.3246	5.8866	3.0422	2.4791	3.1133	2.5659	4.3687	4.7146		1.7726
H16	2.0794	5.0214	1.0998	4.1730	2.1490	2.7664	2.3246	5.8866	2.4791	3.0422	2.5659	3.1133	4.7146	4.3687	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.919	O1	C3	H15	111.019
O1	C3	H16	111.019	O2	C4	C6	107.919
O2	C4	H13	111.019	O2	C4	H14	111.019
C3	O1	H7	108.548	C3	C5	C6	112.791
C3	C5	H9	108.143	C3	C5	H10	108.143
C4	O2	H8	108.548	C4	C6	C5	112.791
C4	C6	H11	108.143	C4	C6	H12	108.143
C5	C3	H15	109.750	C5	C3	H16	109.750
C5	C6	H11	110.543	C5	C6	H12	110.543
C6	C4	H13	109.750	C6	C4	H14	109.750
C6	C5	H9	110.543	C6	C5	H10	110.543
H9	C5	H10	106.432	H11	C6	H12	106.432
H13	C4	H14	107.384	H15	C3	H16	107.384

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

using model chemistry: mPW1PW91/6-311G*

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	-0.582
2	O	-0.582
3	C	-0.171
4	C	-0.171
5	C	-0.473
6	C	-0.473
7	H	0.393
8	H	0.393
9	H	0.225
10	H	0.225
11	H	0.225
12	H	0.225
13	H	0.191
14	H	0.191
15	H	0.191
16	H	0.191

<r²>	282.641
(<r²>)^1/2	16.812

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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