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	hartrees
Energy at 0K	-308.540968
Energy at 298.15K	-308.552712
Nuclear repulsion energy	256.509684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3821	3634	17.36
2	A	3805	3619	12.87
3	A	3159	3004	29.28
4	A	3137	2983	32.46
5	A	3130	2977	28.84
6	A	3079	2928	26.00
7	A	3073	2923	26.75
8	A	3062	2912	20.84
9	A	2999	2852	95.75
10	A	2985	2839	34.02
11	A	1558	1482	3.79
12	A	1527	1452	4.69
13	A	1521	1446	4.82
14	A	1508	1434	2.02
15	A	1486	1413	15.30
16	A	1457	1386	17.14
17	A	1433	1363	13.38
18	A	1402	1333	6.67
19	A	1344	1278	41.12
20	A	1337	1271	3.52
21	A	1311	1247	35.14
22	A	1269	1206	57.45
23	A	1231	1171	3.70
24	A	1180	1122	39.38
25	A	1156	1100	35.98
26	A	1117	1062	31.03
27	A	1094	1041	67.39
28	A	1054	1002	9.38
29	A	1001	952	7.33
30	A	963	916	7.93
31	A	877	834	14.94
32	A	811	772	3.93
33	A	508	483	19.01
34	A	485	461	6.00
35	A	398	378	7.69
36	A	342	325	10.01
37	A	312	296	130.95
38	A	283	269	105.85
39	A	252	240	0.88
40	A	181	172	3.79
41	A	119	113	6.87
42	A	94	89	7.01

Atom	x (Å)	y (Å)	z (Å)
O1	1.131	1.325	-0.275
H2	1.960	1.722	0.027
O3	-2.668	-0.333	-0.197
H4	-3.418	0.226	0.045
C5	2.213	-0.852	-0.050
H6	2.249	-0.969	-1.137
H7	3.162	-0.411	0.281
H8	2.127	-1.843	0.409
C9	1.029	0.040	0.329
H10	0.999	0.148	1.426
C11	-0.298	-0.555	-0.127
H12	-0.417	-1.545	0.325
H13	-0.283	-0.674	-1.216
C14	-1.483	0.313	0.258
H15	-1.494	0.439	1.352
H16	-1.357	1.303	-0.200

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9672	4.1464	4.6910	2.4413	2.6933	2.7288	3.3907	1.4234	2.0731	2.3657	3.3156	2.6232	2.8534	3.2131	2.4897
H2	0.9672		5.0688	5.5820	2.5878	2.9465	2.4619	3.5897	1.9462	2.3149	3.2099	4.0511	3.5095	3.7270	3.9154	3.3508
O3	4.1464	5.0688		0.9662	4.9114	5.0463	5.8504	5.0642	3.7527	4.0397	2.3820	2.6096	2.6160	1.4244	2.0911	2.0970
H4	4.6910	5.5820	0.9662		5.7345	5.9108	6.6150	5.9303	4.4595	4.6291	3.2212	3.4961	3.4968	1.9487	2.3355	2.3383
C5	2.4413	2.5878	4.9114	5.7345		1.0939	1.0971	1.0956	1.5308	2.1570	2.5298	2.7458	2.7610	3.8876	4.1684	4.1733
H6	2.6933	2.9465	5.0463	5.9108	1.0939		1.7764	1.7797	2.1579	3.0625	2.7705	3.0943	2.5502	4.1848	4.7100	4.3640
H7	2.7288	2.4619	5.8504	6.6150	1.0971	1.7764		1.7713	2.1812	2.5102	3.4865	3.7544	3.7653	4.7010	4.8526	4.8572
H8	3.3907	3.5897	5.0642	5.9303	1.0956	1.7797	1.7713		2.1820	2.5045	2.7980	2.5632	3.1331	4.2079	4.3833	4.7343
C9	1.4234	1.9462	3.7527	4.4595	1.5308	2.1579	2.1812	2.1820		1.1030	1.5233	2.1451	2.1487	2.5272	2.7511	2.7508
H10	2.0731	2.3149	4.0397	4.6291	2.1570	3.0625	2.5102	2.5045	1.1030		2.1421	2.4665	3.0498	2.7488	2.5116	3.0876
C11	2.3657	3.2099	2.3820	3.2212	2.5298	2.7705	3.4865	2.7980	1.5233	2.1421		1.0952	1.0954	1.5182	2.1458	2.1401
H12	3.3156	4.0511	2.6096	3.4961	2.7458	3.0943	3.7544	2.5632	2.1451	2.4665	1.0952		1.7751	2.1429	2.4797	3.0450
H13	2.6232	3.5095	2.6160	3.4968	2.7610	2.5502	3.7653	3.1331	2.1487	3.0498	1.0954	1.7751		2.1410	3.0490	2.4690
C14	2.8534	3.7270	1.4244	1.9487	3.8876	4.1848	4.7010	4.2079	2.5272	2.7488	1.5182	2.1429	2.1410		1.1015	1.0982
H15	3.2131	3.9154	2.0911	2.3355	4.1684	4.7100	4.8526	4.3833	2.7511	2.5116	2.1458	2.4797	3.0490	1.1015		1.7813
H16	2.4897	3.3508	2.0970	2.3383	4.1733	4.3640	4.8572	4.7343	2.7508	3.0876	2.1401	3.0450	2.4690	1.0982	1.7813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.409	O1	C9	H10	109.631
O1	C9	C11	106.751	H2	O1	C9	107.461
O3	C14	C11	108.046	O3	C14	H15	111.115
O3	C14	H16	111.814	H4	O3	C14	107.659
C5	C9	H10	108.881	C5	C9	C11	111.856
H6	C5	H7	108.344	H6	C5	H8	108.749
H6	C5	C9	109.477	H7	C5	H8	107.770
H7	C5	C9	111.132	H8	C5	C9	111.285
C9	C11	H12	108.918	C9	C11	H13	109.179
C9	C11	C14	112.383	H10	C9	C11	108.240
C11	C14	H15	108.952	C11	C14	H16	108.696
H12	C11	H13	108.259	H12	C11	C14	109.094
H13	C11	C14	108.923	H15	C14	H16	108.158

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

using model chemistry: HSEh1PBE/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	-0.635
2	H	0.404
3	O	-0.636
4	H	0.406
5	C	-0.530
6	H	0.183
7	H	0.157
8	H	0.172
9	C	0.090
10	H	0.138
11	C	-0.324
12	H	0.173
13	H	0.180
14	C	-0.079
15	H	0.133
16	H	0.169

	x	y	z	Total
	1.157	0.887	1.369	2.000
CHELPG
AIM
ESP

	x	y	z
x	8.753	-0.065	0.089
y	-0.065	7.164	0.047
z	0.089	0.047	6.531

<r²>	222.019
(<r²>)^1/2	14.900

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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