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	hartrees
Energy at 0K	-308.905540
Energy at 298.15K	-308.917178
Nuclear repulsion energy	255.539209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3699	18.18
2	A	3820	3686	13.10
3	A	3113	3004	32.44
4	A	3093	2985	33.95
5	A	3086	2978	27.59
6	A	3040	2934	24.99
7	A	3031	2925	25.19
8	A	3026	2921	19.61
9	A	2958	2855	89.61
10	A	2943	2840	28.69
11	A	1530	1477	2.91
12	A	1500	1447	3.34
13	A	1493	1441	3.52
14	A	1481	1429	1.39
15	A	1460	1409	9.15
16	A	1431	1381	17.95
17	A	1406	1357	9.09
18	A	1383	1335	6.88
19	A	1327	1281	27.27
20	A	1318	1271	3.30
21	A	1293	1248	31.27
22	A	1251	1207	52.16
23	A	1215	1172	3.91
24	A	1158	1118	18.28
25	A	1130	1091	47.55
26	A	1089	1050	10.84
27	A	1062	1024	88.80
28	A	1024	988	10.53
29	A	986	951	8.05
30	A	943	910	8.47
31	A	857	827	15.30
32	A	801	773	4.49
33	A	500	483	16.35
34	A	477	461	5.14
35	A	392	378	5.82
36	A	338	326	4.86
37	A	290	280	109.03
38	A	260	251	88.76
39	A	244	235	0.85
40	A	179	173	3.29
41	A	116	112	5.91
42	A	91	88	6.27

Atom	x (Å)	y (Å)	z (Å)
O1	1.159	1.326	-0.270
H2	2.003	1.698	0.004
O3	-2.674	-0.347	-0.176
H4	-3.423	0.235	-0.021
C5	2.209	-0.866	-0.044
H6	2.260	-0.994	-1.130
H7	3.156	-0.430	0.294
H8	2.114	-1.852	0.421
C9	1.031	0.035	0.329
H10	1.002	0.140	1.428
C11	-0.304	-0.537	-0.139
H12	-0.439	-1.536	0.290
H13	-0.286	-0.650	-1.229
C14	-1.497	0.328	0.251
H15	-1.502	0.481	1.343
H16	-1.403	1.315	-0.219

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9622	4.1825	4.7162	2.4400	2.7084	2.7179	3.3892	1.4282	2.0767	2.3716	3.3248	2.6288	2.8843	3.2243	2.5623
H2	0.9622		5.1070	5.6193	2.5725	2.9331	2.4376	3.5766	1.9531	2.3361	3.2149	4.0623	3.5033	3.7664	3.9445	3.4343
O3	4.1825	5.1070		0.9613	4.9113	5.0670	5.8491	5.0538	3.7587	4.0394	2.3773	2.5741	2.6265	1.4218	2.0894	2.0927
H4	4.7162	5.6193	0.9613		5.7380	5.9195	6.6199	5.9335	4.4724	4.6566	3.2149	3.4841	3.4754	1.9472	2.3686	2.2992
C5	2.4400	2.5725	4.9113	5.7380		1.0946	1.0964	1.0948	1.5287	2.1533	2.5359	2.7512	2.7703	3.9039	4.1845	4.2225
H6	2.7084	2.9331	5.0670	5.9195	1.0946		1.7742	1.7782	2.1680	3.0686	2.7874	3.0976	2.5720	4.2156	4.7385	4.4254
H7	2.7179	2.4376	5.8491	6.6199	1.0964	1.7742		1.7682	2.1753	2.5008	3.4887	3.7612	3.7706	4.7144	4.8613	4.9084
H8	3.3892	3.5766	5.0538	5.9335	1.0948	1.7782	1.7682		2.1778	2.4944	2.8090	2.5753	3.1509	4.2211	4.4015	4.7760
C9	1.4282	1.9531	3.7587	4.4724	1.5287	2.1680	2.1753	2.1778		1.1043	1.5262	2.1521	2.1526	2.5463	2.7653	2.8045
H10	2.0767	2.3361	4.0394	4.6566	2.1533	3.0686	2.5008	2.4944	1.1043		2.1487	2.4858	3.0565	2.7683	2.5284	3.1427
C11	2.3716	3.2149	2.3773	3.2149	2.5359	2.7874	3.4887	2.8090	1.5262	2.1487		1.0959	1.0963	1.5234	2.1604	2.1548
H12	3.3248	4.0623	2.5741	3.4841	2.7512	3.0976	3.7612	2.5753	2.1521	2.4858	1.0959		1.7651	2.1436	2.5121	3.0528
H13	2.6288	3.5033	2.6265	3.4754	2.7703	2.5720	3.7706	3.1509	2.1526	3.0565	1.0963	1.7651		2.1469	3.0616	2.4753
C14	2.8843	3.7664	1.4218	1.9472	3.9039	4.2156	4.7144	4.2211	2.5463	2.7683	1.5234	2.1436	2.1469		1.1034	1.0979
H15	3.2243	3.9445	2.0894	2.3686	4.1845	4.7385	4.8613	4.4015	2.7653	2.5284	2.1604	2.5121	3.0616	1.1034		1.7741
H16	2.5623	3.4343	2.0927	2.2992	4.2225	4.4254	4.9084	4.7760	2.8045	3.1427	2.1548	3.0528	2.4753	1.0979	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.172	O1	C9	H10	109.509
O1	C9	C11	106.739	H2	O1	C9	107.988
O3	C14	C11	107.592	O3	C14	H15	111.042
O3	C14	H16	111.667	H4	O3	C14	108.028
C5	C9	H10	108.659	C5	C9	C11	112.220
H6	C5	H7	108.150	H6	C5	H8	108.624
H6	C5	C9	110.380	H7	C5	H8	107.592
H7	C5	C9	110.845	H8	C5	C9	111.142
C9	C11	H12	109.225	C9	C11	H13	109.235
C9	C11	C14	113.223	H10	C9	C11	108.479
C11	C14	H15	109.624	C11	C14	H16	109.505
H12	C11	H13	107.252	H12	C11	C14	108.747
H13	C11	C14	108.984	H15	C14	H16	107.404

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.435
2	H	0.280
3	O	-0.425
4	H	0.284
5	C	-0.402
6	H	0.125
7	H	0.102
8	H	0.117
9	C	0.129
10	H	0.062
11	C	-0.151
12	H	0.101
13	H	0.109
14	C	-0.078
15	H	0.076
16	H	0.107

	x	y	z	Total
	1.069	0.756	1.249	1.810
CHELPG
AIM
ESP

	x	y	z
x	9.339	-0.100	0.057
y	-0.100	7.540	0.058
z	0.057	0.058	6.866

<r²>	224.065
(<r²>)^1/2	14.969

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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