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	hartrees
Energy at 0K	-308.515468
Energy at 298.15K	-308.527212
HF Energy	-308.515468
Nuclear repulsion energy	256.515831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3638	18.15
2	A	3812	3623	13.54
3	A	3161	3004	27.93
4	A	3140	2984	31.20
5	A	3133	2978	27.32
6	A	3081	2928	23.92
7	A	3076	2923	27.55
8	A	3064	2912	20.20
9	A	3000	2851	95.75
10	A	2987	2839	31.78
11	A	1558	1480	3.78
12	A	1527	1451	4.75
13	A	1521	1445	4.92
14	A	1508	1433	2.10
15	A	1486	1412	15.30
16	A	1457	1385	17.05
17	A	1433	1361	14.09
18	A	1402	1332	6.61
19	A	1344	1277	42.12
20	A	1337	1270	3.58
21	A	1311	1246	34.98
22	A	1269	1206	56.82
23	A	1232	1171	3.37
24	A	1181	1123	42.01
25	A	1157	1100	34.38
26	A	1119	1063	34.49
27	A	1096	1041	62.25
28	A	1055	1002	9.65
29	A	1001	951	7.29
30	A	964	916	7.72
31	A	877	834	14.70
32	A	811	771	3.74
33	A	507	482	19.09
34	A	485	461	5.90
35	A	397	378	7.69
36	A	342	325	9.85
37	A	311	295	132.85
38	A	284	270	104.72
39	A	252	240	0.92
40	A	180	171	3.82
41	A	119	113	6.98
42	A	94	89	6.76

Atom	x (Å)	y (Å)	z (Å)
O1	1.150	1.319	-0.267
H2	1.993	1.694	0.020
O3	-2.660	-0.350	-0.167
H4	-3.409	0.240	-0.016
C5	2.198	-0.860	-0.046
H6	2.246	-0.981	-1.134
H7	3.148	-0.428	0.291
H8	2.104	-1.851	0.412
C9	1.026	0.035	0.330
H10	0.996	0.139	1.430
C11	-0.302	-0.537	-0.134
H12	-0.443	-1.531	0.308
H13	-0.280	-0.666	-1.224
C14	-1.488	0.332	0.237
H15	-1.486	0.512	1.326
H16	-1.393	1.308	-0.258

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9661	4.1610	4.6917	2.4279	2.6908	2.7117	3.3792	1.4211	2.0724	2.3607	3.3154	2.6264	2.8612	3.1843	2.5436
H2	0.9661		5.0856	5.5943	2.5631	2.9240	2.4305	3.5681	1.9446	2.3233	3.2047	4.0518	3.5043	3.7440	3.8996	3.4196
O3	4.1610	5.0856		0.9650	4.8862	5.0398	5.8268	5.0286	3.7396	4.0196	2.3655	2.5567	2.6229	1.4151	2.0857	2.0889
H4	4.6917	5.5943	0.9650		5.7137	5.8917	6.5981	5.9118	4.4534	4.6374	3.2045	3.4697	3.4734	1.9398	2.3605	2.2940
C5	2.4279	2.5631	4.8862	5.7137		1.0953	1.0975	1.0956	1.5219	2.1499	2.5224	2.7477	2.7504	3.8841	4.1644	4.2007
H6	2.6908	2.9240	5.0398	5.8917	1.0953		1.7755	1.7794	2.1593	3.0641	2.7728	3.1002	2.5471	4.1883	4.7128	4.3876
H7	2.7117	2.4305	5.8268	6.5981	1.0975	1.7755		1.7694	2.1721	2.4996	3.4783	3.7569	3.7557	4.6981	4.8408	4.8930
H8	3.3792	3.5681	5.0286	5.9118	1.0956	1.7794	1.7694		2.1741	2.4949	2.7956	2.5693	3.1251	4.2071	4.3949	4.7608
C9	1.4211	1.9446	3.7396	4.4534	1.5219	2.1593	2.1721	2.1741		1.1051	1.5194	2.1477	2.1474	2.5333	2.7447	2.7968
H10	2.0724	2.3233	4.0196	4.6374	2.1499	3.0641	2.4996	2.4949	1.1051		2.1423	2.4736	3.0523	2.7624	2.5127	3.1507
C11	2.3607	3.2047	2.3655	3.2045	2.5224	2.7728	3.4783	2.7956	1.5194	2.1423		1.0969	1.0971	1.5163	2.1532	2.1478
H12	3.3154	4.0518	2.5567	3.4697	2.7477	3.1002	3.7569	2.5693	2.1477	2.4736	1.0969		1.7672	2.1375	2.5102	3.0477
H13	2.6264	3.5043	2.6229	3.4734	2.7504	2.5471	3.7557	3.1251	2.1474	3.0523	1.0971	1.7672		2.1414	3.0565	2.4632
C14	2.8612	3.7440	1.4151	1.9398	3.8841	4.1883	4.6981	4.2071	2.5333	2.7624	1.5163	2.1375	2.1414		1.1041	1.0987
H15	3.1843	3.8996	2.0857	2.3605	4.1644	4.7128	4.8408	4.3949	2.7447	2.5127	2.1532	2.5102	3.0565	1.1041		1.7753
H16	2.5436	3.4196	2.0889	2.2940	4.2007	4.3876	4.8930	4.7608	2.7968	3.1507	2.1478	3.0477	2.4632	1.0987	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.129	O1	C9	H10	109.610
O1	C9	C11	106.756	H2	O1	C9	107.560
O3	C14	C11	107.550	O3	C14	H15	111.174
O3	C14	H16	111.783	H4	O3	C14	107.677
C5	C9	H10	108.809	C5	C9	C11	112.076
H6	C5	H7	108.135	H6	C5	H8	108.623
H6	C5	C9	110.119	H7	C5	H8	107.574
H7	C5	C9	111.003	H8	C5	C9	111.280
C9	C11	H12	109.289	C9	C11	H13	109.255
C9	C11	C14	113.134	H10	C9	C11	108.397
C11	C14	H15	109.514	C11	C14	H16	109.403
H12	C11	H13	107.302	H12	C11	C14	108.699
H13	C11	C14	108.995	H15	C14	H16	107.401

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

using model chemistry: PBE1PBE/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	0.405
3	O	-0.637
4	H	0.407
5	C	-0.536
6	H	0.185
7	H	0.160
8	H	0.174
9	C	0.085
10	H	0.141
11	C	-0.331
12	H	0.176
13	H	0.183
14	C	-0.083
15	H	0.135
16	H	0.171

	x	y	z	Total
	1.155	0.886	1.372	2.001
CHELPG
AIM
ESP

	x	y	z
x	8.733	-0.066	0.088
y	-0.066	7.151	0.048
z	0.088	0.048	6.523

<r²>	222.025
(<r²>)^1/2	14.901

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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