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	hartrees
Energy at 0K	-308.892454
Energy at 298.15K	-308.904145
Nuclear repulsion energy	255.247420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3676	12.69
2	A	3814	3664	9.47
3	A	3126	3003	34.47
4	A	3105	2983	36.68
5	A	3098	2977	29.10
6	A	3052	2932	27.46
7	A	3045	2925	26.30
8	A	3036	2917	20.78
9	A	2970	2854	104.25
10	A	2957	2841	24.87
11	A	1545	1485	3.65
12	A	1513	1454	2.96
13	A	1508	1449	3.86
14	A	1497	1438	1.22
15	A	1468	1411	12.88
16	A	1438	1382	16.44
17	A	1422	1366	8.86
18	A	1392	1338	8.14
19	A	1333	1281	26.71
20	A	1326	1274	2.10
21	A	1297	1246	34.02
22	A	1253	1204	63.50
23	A	1220	1172	5.42
24	A	1163	1117	18.93
25	A	1133	1089	49.36
26	A	1092	1049	11.15
27	A	1064	1023	91.82
28	A	1028	987	11.05
29	A	991	952	8.01
30	A	948	911	9.20
31	A	860	826	15.95
32	A	807	776	5.32
33	A	504	484	17.96
34	A	480	462	6.32
35	A	396	380	7.37
36	A	338	325	6.14
37	A	304	292	122.56
38	A	270	259	101.79
39	A	250	240	0.74
40	A	181	174	3.50
41	A	118	113	6.78
42	A	94	90	6.81

Atom	x (Å)	y (Å)	z (Å)
O1	1.162	1.326	-0.272
H2	1.997	1.709	0.028
O3	-2.677	-0.350	-0.173
H4	-3.427	0.237	-0.020
C5	2.210	-0.868	-0.046
H6	2.259	-0.994	-1.132
H7	3.159	-0.433	0.290
H8	2.117	-1.856	0.417
C9	1.033	0.033	0.330
H10	1.005	0.139	1.429
C11	-0.305	-0.537	-0.135
H12	-0.444	-1.533	0.301
H13	-0.286	-0.658	-1.225
C14	-1.497	0.333	0.245
H15	-1.500	0.500	1.336
H16	-1.403	1.314	-0.237

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9661	4.1902	4.7239	2.4416	2.7067	2.7193	3.3927	1.4323	2.0804	2.3751	3.3288	2.6351	2.8854	3.2184	2.5659
H2	0.9661		5.1111	5.6207	2.5868	2.9535	2.4507	3.5881	1.9570	2.3265	3.2201	4.0671	3.5195	3.7615	3.9248	3.4333
O3	4.1902	5.1111		0.9652	4.9155	5.0691	5.8544	5.0591	3.7632	4.0448	2.3793	2.5708	2.6299	1.4257	2.0934	2.0968
H4	4.7239	5.6207	0.9652		5.7445	5.9234	6.6273	5.9423	4.4787	4.6642	3.2189	3.4839	3.4814	1.9509	2.3708	2.3033
C5	2.4416	2.5868	4.9155	5.7445		1.0945	1.0966	1.0950	1.5291	2.1545	2.5381	2.7575	2.7685	3.9071	4.1887	4.2253
H6	2.7067	2.9535	5.0691	5.9234	1.0945		1.7740	1.7781	2.1673	3.0688	2.7886	3.1059	2.5690	4.2147	4.7387	4.4207
H7	2.7193	2.4507	5.8544	6.6273	1.0966	1.7740		1.7682	2.1766	2.5029	3.4913	3.7667	3.7701	4.7184	4.8653	4.9135
H8	3.3927	3.5881	5.0591	5.9423	1.0950	1.7781	1.7682		2.1796	2.4983	2.8128	2.5837	3.1474	4.2284	4.4135	4.7824
C9	1.4323	1.9570	3.7632	4.4787	1.5291	2.1673	2.1766	2.1796		1.1044	1.5269	2.1525	2.1534	2.5490	2.7653	2.8106
H10	2.0804	2.3265	4.0448	4.6642	2.1545	3.0688	2.5029	2.4983	1.1044		2.1496	2.4835	3.0574	2.7747	2.5328	3.1557
C11	2.3751	3.2201	2.3793	3.2189	2.5381	2.7886	3.4913	2.8128	1.5269	2.1496		1.0964	1.0964	1.5235	2.1606	2.1547
H12	3.3288	4.0671	2.5708	3.4839	2.7575	3.1059	3.7667	2.5837	2.1525	2.4835	1.0964		1.7656	2.1430	2.5140	3.0524
H13	2.6351	3.5195	2.6299	3.4814	2.7685	2.5690	3.7701	3.1474	2.1534	3.0574	1.0964	1.7656		2.1467	3.0615	2.4726
C14	2.8854	3.7615	1.4257	1.9509	3.9071	4.2147	4.7184	4.2284	2.5490	2.7747	1.5235	2.1430	2.1467		1.1036	1.0979
H15	3.2184	3.9248	2.0934	2.3708	4.1887	4.7387	4.8653	4.4135	2.7653	2.5328	2.1606	2.5140	3.0615	1.1036		1.7744
H16	2.5659	3.4333	2.0968	2.3033	4.2253	4.4207	4.9135	4.7824	2.8106	3.1557	2.1547	3.0524	2.4726	1.0979	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.028	O1	C9	H10	109.514
O1	C9	C11	106.716	H2	O1	C9	107.784
O3	C14	C11	107.515	O3	C14	H15	111.077
O3	C14	H16	111.717	H4	O3	C14	107.809
C5	C9	H10	108.724	C5	C9	C11	112.306
H6	C5	H7	108.116	H6	C5	H8	108.599
H6	C5	C9	110.293	H7	C5	H8	107.568
H7	C5	C9	110.911	H8	C5	C9	111.243
C9	C11	H12	109.177	C9	C11	H13	109.240
C9	C11	C14	113.358	H10	C9	C11	108.490
C11	C14	H15	109.621	C11	C14	H16	109.492
H12	C11	H13	107.259	H12	C11	C14	108.670
H13	C11	C14	108.957	H15	C14	H16	107.411

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

using model chemistry: B3LYP/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	-0.544
2	H	0.302
3	O	-0.548
4	H	0.304
5	C	-0.325
6	H	0.117
7	H	0.089
8	H	0.105
9	C	0.160
10	H	0.071
11	C	-0.174
12	H	0.103
13	H	0.111
14	C	0.056
15	H	0.069
16	H	0.104

	x	y	z	Total
	1.126	0.847	1.373	1.967
CHELPG
AIM
ESP

	x	y	z
x	8.989	-0.069	0.096
y	-0.069	7.298	0.054
z	0.096	0.054	6.617

<r²>	224.472
(<r²>)^1/2	14.982

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

using model chemistry: B3LYP/6-31G**

States and conformations

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