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	hartrees
Energy at 0K	-307.057878
Energy at 298.15K	-307.069544
Nuclear repulsion energy	243.056991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3527	3390	0.00
2	A_g	3063	2945	0.00
3	A_g	2984	2868	0.00
4	A_g	1584	1522	0.00
5	A_g	1547	1487	0.00
6	A_g	1468	1411	0.00
7	A_g	1392	1338	0.00
8	A_g	1281	1232	0.00
9	A_g	1071	1030	0.00
10	A_g	1063	1022	0.00
11	A_g	1006	967	0.00
12	A_g	366	352	0.00
13	A_g	320	308	0.00
14	A_u	3129	3008	59.70
15	A_u	3012	2895	119.18
16	A_u	1363	1310	5.28
17	A_u	1217	1170	0.72
18	A_u	981	943	2.21
19	A_u	786	755	1.82
20	A_u	299	287	287.71
21	A_u	107	103	21.11
22	A_u	77	74	1.94
23	B_g	3101	2981	0.00
24	B_g	3013	2896	0.00
25	B_g	1353	1300	0.00
26	B_g	1307	1257	0.00
27	B_g	1176	1131	0.00
28	B_g	851	818	0.00
29	B_g	294	283	0.00
30	B_g	155	149	0.00
31	B_u	3527	3390	0.41
32	B_u	3073	2954	44.14
33	B_u	2983	2868	94.65
34	B_u	1586	1524	5.69
35	B_u	1554	1494	8.16
36	B_u	1473	1416	7.47
37	B_u	1338	1286	66.97
38	B_u	1233	1185	54.57
39	B_u	1037	997	155.20
40	B_u	987	949	1.32
41	B_u	508	488	48.49
42	B_u	135	130	8.49

Atom	x (Å)	y (Å)	z (Å)
O1	1.263	2.786	0.000
O2	-1.263	-2.786	0.000
C3	1.415	1.338	0.000
C4	-1.415	-1.338	0.000
C5	0.000	0.767	0.000
C6	0.000	-0.767	0.000
H7	2.171	3.186	0.000
H8	-2.171	-3.186	0.000
H9	-0.521	1.153	0.885
H10	-0.521	1.153	-0.885
H11	0.521	-1.153	0.885
H12	0.521	-1.153	-0.885
H13	-1.954	-0.975	-0.891
H14	-1.954	-0.975	0.891
H15	1.954	0.975	-0.891
H16	1.954	0.975	0.891

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1185	1.4555	4.9177	2.3821	3.7709	0.9917	6.8894	2.5761	2.5761	4.1049	4.1049	5.0289	5.0289	2.1332	2.1332
O2	6.1185		4.9177	1.4555	3.7709	2.3821	6.8894	0.9917	4.1049	4.1049	2.5761	2.5761	2.1332	2.1332	5.0289	5.0289
C3	1.4555	4.9177		3.8948	1.5257	2.5363	1.9966	5.7731	2.1366	2.1366	2.7908	2.7908	4.1822	4.1822	1.1029	1.1029
C4	4.9177	1.4555	3.8948		2.5363	1.5257	5.7731	1.9966	2.7908	2.7908	2.1366	2.1366	1.1029	1.1029	4.1822	4.1822
C5	2.3821	3.7709	1.5257	2.5363		1.5335	3.2506	4.5099	1.0974	1.0974	2.1772	2.1772	2.7648	2.7648	2.1573	2.1573
C6	3.7709	2.3821	2.5363	1.5257	1.5335		4.5099	3.2506	2.1772	2.1772	1.0974	1.0974	2.1573	2.1573	2.7648	2.7648
H7	0.9917	6.8894	1.9966	5.7731	3.2506	4.5099		7.7110	3.4879	3.4879	4.7258	4.7258	5.9264	5.9264	2.3938	2.3938
H8	6.8894	0.9917	5.7731	1.9966	4.5099	3.2506	7.7110		4.7258	4.7258	3.4879	3.4879	2.3938	2.3938	5.9264	5.9264
H9	2.5761	4.1049	2.1366	2.7908	1.0974	2.1772	3.4879	4.7258		1.7705	2.5303	3.0882	3.1199	2.5652	3.0514	2.4813
H10	2.5761	4.1049	2.1366	2.7908	1.0974	2.1772	3.4879	4.7258	1.7705		3.0882	2.5303	2.5652	3.1199	2.4813	3.0514
H11	4.1049	2.5761	2.7908	2.1366	2.1772	1.0974	4.7258	3.4879	2.5303	3.0882		1.7705	3.0514	2.4813	3.1199	2.5652
H12	4.1049	2.5761	2.7908	2.1366	2.1772	1.0974	4.7258	3.4879	3.0882	2.5303	1.7705		2.4813	3.0514	2.5652	3.1199
H13	5.0289	2.1332	4.1822	1.1029	2.7648	2.1573	5.9264	2.3938	3.1199	2.5652	3.0514	2.4813		1.7814	4.3671	4.7165
H14	5.0289	2.1332	4.1822	1.1029	2.7648	2.1573	5.9264	2.3938	2.5652	3.1199	2.4813	3.0514	1.7814		4.7165	4.3671
H15	2.1332	5.0289	1.1029	4.1822	2.1573	2.7648	2.3938	5.9264	3.0514	2.4813	3.1199	2.5652	4.3671	4.7165		1.7814
H16	2.1332	5.0289	1.1029	4.1822	2.1573	2.7648	2.3938	5.9264	2.4813	3.0514	2.5652	3.1199	4.7165	4.3671	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	106.052	O1	C3	H15	112.247
O1	C3	H16	112.247	O2	C4	C6	106.052
O2	C4	H13	112.247	O2	C4	H14	112.247
C3	O1	H7	107.839	C3	C5	C6	112.008
C3	C5	H9	107.964	C3	C5	H10	107.964
C4	O2	H8	107.839	C4	C6	C5	112.008
C4	C6	H11	107.964	C4	C6	H12	107.964
C5	C3	H15	109.259	C5	C3	H16	109.259
C5	C6	H11	110.598	C5	C6	H12	110.598
C6	C4	H13	109.259	C6	C4	H14	109.259
C6	C5	H9	110.598	C6	C5	H10	110.598
H9	C5	H10	107.547	H11	C6	H12	107.547
H13	C4	H14	107.724	H15	C3	H16	107.724

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

using model chemistry: B3PW91/3-21G

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	-0.566
2	O	-0.566
3	C	-0.166
4	C	-0.166
5	C	-0.443
6	C	-0.443
7	H	0.347
8	H	0.347
9	H	0.225
10	H	0.225
11	H	0.225
12	H	0.225
13	H	0.189
14	H	0.189
15	H	0.189
16	H	0.189

<r²>	286.108
(<r²>)^1/2	16.915

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

using model chemistry: B3PW91/3-21G

States and conformations

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