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	hartrees
Energy at 0K	-308.481336
Energy at 298.15K	-308.492879
Nuclear repulsion energy	254.377991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3586	6.06
2	A	3629	3570	3.87
3	A	3068	3018	29.11
4	A	3047	2996	33.12
5	A	3037	2987	27.07
6	A	2988	2939	23.66
7	A	2975	2926	21.25
8	A	2968	2920	34.47
9	A	2893	2846	103.65
10	A	2879	2832	33.39
11	A	1508	1483	3.77
12	A	1480	1455	4.19
13	A	1475	1451	4.93
14	A	1460	1436	1.74
15	A	1429	1405	11.21
16	A	1403	1380	19.52
17	A	1381	1359	9.85
18	A	1349	1327	8.61
19	A	1298	1276	36.13
20	A	1291	1270	3.28
21	A	1266	1245	29.46
22	A	1227	1207	44.39
23	A	1186	1167	2.85
24	A	1131	1112	17.51
25	A	1106	1088	51.50
26	A	1071	1053	8.66
27	A	1040	1023	87.71
28	A	1014	997	7.83
29	A	965	949	8.78
30	A	925	910	9.29
31	A	842	828	16.08
32	A	786	773	4.58
33	A	491	483	17.62
34	A	467	460	5.94
35	A	383	376	7.10
36	A	330	325	12.46
37	A	304	299	114.43
38	A	273	268	97.73
39	A	249	245	0.35
40	A	174	171	3.56
41	A	114	113	7.18
42	A	92	91	5.95

Atom	x (Å)	y (Å)	z (Å)
O1	1.162	1.332	-0.271
H2	2.023	1.693	0.022
O3	-2.682	-0.354	-0.172
H4	-3.432	0.251	-0.010
C5	2.212	-0.870	-0.046
H6	2.262	-0.993	-1.141
H7	3.169	-0.434	0.295
H8	2.118	-1.868	0.417
C9	1.034	0.033	0.332
H10	1.002	0.135	1.442
C11	-0.305	-0.537	-0.138
H12	-0.446	-1.542	0.300
H13	-0.284	-0.658	-1.237
C14	-1.499	0.334	0.244
H15	-1.495	0.507	1.344
H16	-1.402	1.324	-0.245

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9786	4.1987	4.7268	2.4502	2.7156	2.7337	3.4100	1.4383	2.0957	2.3796	3.3420	2.6424	2.8876	3.2170	2.5639
H2	0.9786		5.1346	5.6425	2.5709	2.9373	2.4323	3.5841	1.9571	2.3415	3.2276	4.0784	3.5260	3.7809	3.9407	3.4548
O3	4.1987	5.1346		0.9773	4.9228	5.0783	5.8707	5.0673	3.7699	4.0520	2.3839	2.5758	2.6412	1.4310	2.1094	2.1123
H4	4.7268	5.6425	0.9773		5.7546	5.9372	6.6442	5.9561	4.4844	4.6674	3.2270	3.4970	3.4988	1.9519	2.3774	2.3087
C5	2.4502	2.5709	4.9228	5.7546		1.1035	1.1057	1.1040	1.5317	2.1649	2.5411	2.7629	2.7738	3.9120	4.1915	4.2327
H6	2.7156	2.9373	5.0783	5.9372	1.1035		1.7888	1.7926	2.1752	3.0874	2.7938	3.1157	2.5697	4.2216	4.7477	4.4269
H7	2.7337	2.4323	5.8707	6.6442	1.1057	1.7888		1.7819	2.1865	2.5171	3.5033	3.7807	3.7847	4.7313	4.8726	4.9278
H8	3.4100	3.5841	5.0673	5.9561	1.1040	1.7926	1.7819		2.1898	2.5115	2.8201	2.5867	3.1573	4.2379	4.4216	4.7977
C9	1.4383	1.9571	3.7699	4.4844	1.5317	2.1752	2.1865	2.1898		1.1148	1.5293	2.1607	2.1622	2.5519	2.7647	2.8167
H10	2.0957	2.3415	4.0520	4.6674	2.1649	3.0874	2.5171	2.5115	1.1148		2.1580	2.4923	3.0753	2.7802	2.5265	3.1684
C11	2.3796	3.2276	2.3839	3.2270	2.5411	2.7938	3.5033	2.8201	1.5293	2.1580		1.1053	1.1055	1.5259	2.1681	2.1626
H12	3.3420	4.0784	2.5758	3.4970	2.7629	3.1157	3.7807	2.5867	2.1607	2.4923	1.1053		1.7802	2.1523	2.5272	3.0701
H13	2.6424	3.5260	2.6412	3.4988	2.7738	2.5697	3.7847	3.1573	2.1622	3.0753	1.1055	1.7802		2.1567	3.0795	2.4823
C14	2.8876	3.7809	1.4310	1.9519	3.9120	4.2216	4.7313	4.2379	2.5519	2.7802	1.5259	2.1523	2.1567		1.1139	1.1081
H15	3.2170	3.9407	2.1094	2.3774	4.1915	4.7477	4.8726	4.4216	2.7647	2.5265	2.1681	2.5272	3.0795	1.1139		1.7897
H16	2.5639	3.4548	2.1123	2.3087	4.2327	4.4269	4.9278	4.7977	2.8167	3.1684	2.1626	3.0701	2.4823	1.1081	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.134	O1	C9	H10	109.696
O1	C9	C11	106.577	H2	O1	C9	106.597
O3	C14	C11	107.411	O3	C14	H15	111.359
O3	C14	H16	111.961	H4	O3	C14	106.770
C5	C9	H10	108.756	C5	C9	C11	112.227
H6	C5	H7	108.131	H6	C5	H8	108.596
H6	C5	C9	110.212	H7	C5	H8	107.489
H7	C5	C9	110.966	H8	C5	C9	111.334
C9	C11	H12	109.132	C9	C11	H13	109.236
C9	C11	C14	113.286	H10	C9	C11	108.387
C11	C14	H15	109.438	C11	C14	H16	109.349
H12	C11	H13	107.259	H12	C11	C14	108.708
H13	C11	C14	109.043	H15	C14	H16	107.304

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.588
2	H	0.382
3	O	-0.589
4	H	0.385
5	C	-0.499
6	H	0.170
7	H	0.145
8	H	0.159
9	C	0.091
10	H	0.122
11	C	-0.291
12	H	0.157
13	H	0.164
14	C	-0.083
15	H	0.121
16	H	0.154

	x	y	z	Total
	1.094	0.837	1.296	1.892
CHELPG
AIM
ESP

	x	y	z
x	9.289	-0.092	0.101
y	-0.092	7.477	0.057
z	0.101	0.057	6.730

<r²>	225.320
(<r²>)^1/2	15.011

All results from a given calculation for C4H10O2 (1,3-Butanediol)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,3-Butanediol)