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	hartrees
Energy at 0K	-308.624710
Energy at 298.15K	-308.636055
HF Energy	-308.624710
Nuclear repulsion energy	243.908718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3734	3689	0.00
2	A_g	2954	2918	0.00
3	A_g	2894	2859	0.00
4	A_g	1469	1451	0.00
5	A_g	1439	1421	0.00
6	A_g	1400	1383	0.00
7	A_g	1329	1313	0.00
8	A_g	1228	1213	0.00
9	A_g	1045	1032	0.00
10	A_g	1034	1022	0.00
11	A_g	1003	991	0.00
12	A_g	348	344	0.00
13	A_g	329	325	0.00
14	A_u	3012	2976	68.85
15	A_u	2921	2885	83.10
16	A_u	1276	1261	1.99
17	A_u	1172	1158	1.36
18	A_u	913	902	1.38
19	A_u	735	726	1.09
20	A_u	243	240	205.16
21	A_u	92	90	17.88
22	A_u	77	76	2.43
23	B_g	2988	2952	0.00
24	B_g	2922	2886	0.00
25	B_g	1270	1255	0.00
26	B_g	1240	1225	0.00
27	B_g	1133	1119	0.00
28	B_g	788	778	0.00
29	B_g	240	237	0.00
30	B_g	147	145	0.00
31	B_u	3734	3689	40.65
32	B_u	2964	2928	63.18
33	B_u	2894	2859	111.23
34	B_u	1474	1457	5.60
35	B_u	1448	1430	3.38
36	B_u	1403	1386	9.96
37	B_u	1263	1247	71.82
38	B_u	1170	1156	26.28
39	B_u	1031	1019	218.74
40	B_u	969	957	0.81
41	B_u	507	501	37.92
42	B_u	134	132	5.18

Atom	x (Å)	y (Å)	z (Å)
O1	1.501	2.677	0.000
O2	-1.501	-2.677	0.000
C3	1.501	1.245	0.000
C4	-1.501	-1.245	0.000
C5	0.057	0.763	0.000
C6	-0.057	-0.763	0.000
H7	2.421	2.984	0.000
H8	-2.421	-2.984	0.000
H9	-0.448	1.184	0.884
H10	-0.448	1.184	-0.884
H11	0.448	-1.184	0.884
H12	0.448	-1.184	-0.884
H13	-2.025	-0.851	-0.892
H14	-2.025	-0.851	0.892
H15	2.025	0.851	-0.892
H16	2.025	0.851	0.892

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.1385	1.4323	4.9392	2.3975	3.7768	0.9696	6.8872	2.6090	2.6090	4.0990	4.0990	5.0678	5.0678	2.0983	2.0983
O2	6.1385		4.9392	1.4323	3.7768	2.3975	6.8872	0.9696	4.0990	4.0990	2.6090	2.6090	2.0983	2.0983	5.0678	5.0678
C3	1.4323	4.9392		3.9004	1.5222	2.5418	1.9676	5.7678	2.1409	2.1409	2.7914	2.7914	4.1985	4.1985	1.1067	1.1067
C4	4.9392	1.4323	3.9004		2.5418	1.5222	5.7678	1.9676	2.7914	2.7914	2.1409	2.1409	1.1067	1.1067	4.1985	4.1985
C5	2.3975	3.7768	1.5222	2.5418		1.5306	3.2434	4.4927	1.1016	1.1016	2.1741	2.1741	2.7821	2.7821	2.1625	2.1625
C6	3.7768	2.3975	2.5418	1.5222	1.5306		4.4927	3.2434	2.1741	2.1741	1.1016	1.1016	2.1625	2.1625	2.7821	2.7821
H7	0.9696	6.8872	1.9676	5.7678	3.2434	4.4927		7.6854	3.4999	3.4999	4.6960	4.6960	5.9395	5.9395	2.3453	2.3453
H8	6.8872	0.9696	5.7678	1.9676	4.4927	3.2434	7.6854		4.6960	4.6960	3.4999	3.4999	2.3453	2.3453	5.9395	5.9395
H9	2.6090	4.0990	2.1409	2.7914	1.1016	2.1741	3.4999	4.6960		1.7675	2.5324	3.0882	3.1284	2.5757	3.0626	2.4953
H10	2.6090	4.0990	2.1409	2.7914	1.1016	2.1741	3.4999	4.6960	1.7675		3.0882	2.5324	2.5757	3.1284	2.4953	3.0626
H11	4.0990	2.6090	2.7914	2.1409	2.1741	1.1016	4.6960	3.4999	2.5324	3.0882		1.7675	3.0626	2.4953	3.1284	2.5757
H12	4.0990	2.6090	2.7914	2.1409	2.1741	1.1016	4.6960	3.4999	3.0882	2.5324	1.7675		2.4953	3.0626	2.5757	3.1284
H13	5.0678	2.0983	4.1985	1.1067	2.7821	2.1625	5.9395	2.3453	3.1284	2.5757	3.0626	2.4953		1.7839	4.3941	4.7424
H14	5.0678	2.0983	4.1985	1.1067	2.7821	2.1625	5.9395	2.3453	2.5757	3.1284	2.4953	3.0626	1.7839		4.7424	4.3941
H15	2.0983	5.0678	1.1067	4.1985	2.1625	2.7821	2.3453	5.9395	3.0626	2.4953	3.1284	2.5757	4.3941	4.7424		1.7839
H16	2.0983	5.0678	1.1067	4.1985	2.1625	2.7821	2.3453	5.9395	2.4953	3.0626	2.5757	3.1284	4.7424	4.3941	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	108.437	O1	C3	H15	110.815
O1	C3	H16	110.815	O2	C4	C6	108.437
O2	C4	H13	110.815	O2	C4	H14	110.815
C3	O1	H7	108.465	C3	C5	C6	112.734
C3	C5	H9	108.293	C3	C5	H10	108.293
C4	O2	H8	108.465	C4	C6	C5	112.734
C4	C6	H11	108.293	C4	C6	H12	108.293
C5	C3	H15	109.680	C5	C3	H16	109.680
C5	C6	H11	110.307	C5	C6	H12	110.307
C6	C4	H13	109.680	C6	C4	H14	109.680
C6	C5	H9	110.307	C6	C5	H10	110.307
H9	C5	H10	106.693	H11	C6	H12	106.693
H13	C4	H14	107.406	H15	C3	H16	107.406

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.305
2	O	-0.305
3	C	-0.057
4	C	-0.057
5	C	-0.073
6	C	-0.073
7	H	0.183
8	H	0.183
9	H	0.059
10	H	0.059
11	H	0.059
12	H	0.059
13	H	0.067
14	H	0.067
15	H	0.067
16	H	0.067

	x	y	z
x	9.733	1.358	0.000
y	1.358	10.271	0.000
z	0.000	0.000	7.826

<r²>	286.999
(<r²>)^1/2	16.941

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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