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	hartrees
Energy at 0K	-307.092662
Energy at 298.15K	-307.104782
Nuclear repulsion energy	257.345301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4190	3806	53.60
2	A	4181	3798	46.25
3	A	3239	2942	93.37
4	A	3226	2930	35.58
5	A	3214	2920	55.28
6	A	3202	2909	13.38
7	A	3179	2888	24.05
8	A	3156	2867	30.50
9	A	3133	2846	111.26
10	A	3118	2833	22.42
11	A	1659	1507	2.98
12	A	1619	1471	8.25
13	A	1611	1464	5.25
14	A	1609	1462	0.69
15	A	1598	1452	12.36
16	A	1561	1418	13.64
17	A	1539	1398	16.54
18	A	1509	1371	4.64
19	A	1443	1311	32.90
20	A	1434	1303	2.67
21	A	1404	1275	46.43
22	A	1353	1229	95.26
23	A	1322	1201	15.00
24	A	1262	1146	39.10
25	A	1231	1118	34.10
26	A	1183	1075	58.37
27	A	1158	1052	54.01
28	A	1101	1000	12.66
29	A	1064	966	4.72
30	A	1022	929	7.45
31	A	921	837	16.18
32	A	869	789	6.45
33	A	540	490	20.40
34	A	517	469	8.18
35	A	425	386	8.20
36	A	361	328	5.00
37	A	325	295	141.51
38	A	291	264	115.18
39	A	264	240	0.83
40	A	194	176	3.52
41	A	127	115	5.93
42	A	100	91	9.50

Atom	x (Å)	y (Å)	z (Å)
O1	1.166	1.310	-0.265
H2	1.970	1.705	0.021
O3	-2.659	-0.345	-0.163
H4	-3.407	0.205	-0.017
C5	2.198	-0.864	-0.042
H6	2.253	-0.991	-1.119
H7	3.137	-0.431	0.296
H8	2.098	-1.841	0.420
C9	1.026	0.037	0.326
H10	0.999	0.149	1.411
C11	-0.305	-0.532	-0.138
H12	-0.445	-1.516	0.300
H13	-0.287	-0.657	-1.218
C14	-1.494	0.334	0.235
H15	-1.504	0.506	1.312
H16	-1.418	1.298	-0.257

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9401	4.1695	4.7117	2.4164	2.6837	2.6889	3.3569	1.4106	2.0461	2.3614	3.3024	2.6242	2.8781	3.2040	2.5847
H2	0.9401		5.0661	5.5826	2.5798	2.9408	2.4500	3.5713	1.9408	2.3016	3.1951	4.0360	3.4937	3.7320	3.8952	3.4239
O3	4.1695	5.0661		0.9395	4.8864	5.0455	5.8152	5.0214	3.7373	4.0129	2.3615	2.5478	2.6149	1.4057	2.0577	2.0608
H4	4.7117	5.5826	0.9395		5.7060	5.8886	6.5825	5.8896	4.4497	4.6319	3.1904	3.4406	3.4526	1.9336	2.3408	2.2821
C5	2.4164	2.5798	4.8864	5.7060		1.0855	1.0878	1.0859	1.5230	2.1390	2.5270	2.7438	2.7563	3.8915	4.1728	4.2183
H6	2.6837	2.9408	5.0455	5.8886	1.0855		1.7597	1.7649	2.1559	3.0449	2.7776	3.0932	2.5630	4.1985	4.7180	4.4107
H7	2.6889	2.4500	5.8152	6.5825	1.0878	1.7597		1.7559	2.1624	2.4806	3.4712	3.7429	3.7500	4.6947	4.8425	4.9037
H8	3.3569	3.5713	5.0214	5.8896	1.0859	1.7649	1.7559		2.1648	2.4804	2.7934	2.5667	3.1259	4.2039	4.3909	4.7621
C9	1.4106	1.9408	3.7373	4.4497	1.5230	2.1559	2.1624	2.1648		1.0913	1.5207	2.1397	2.1417	2.5396	2.7556	2.8115
H10	2.0461	2.3016	4.0129	4.6319	2.1390	3.0449	2.4806	2.4804	1.0913		2.1367	2.4680	3.0349	2.7628	2.5299	3.1536
C11	2.3614	3.1951	2.3615	3.1904	2.5270	2.7776	3.4712	2.7934	1.5207	2.1367		1.0866	1.0865	1.5176	2.1486	2.1451
H12	3.3024	4.0360	2.5478	3.4406	2.7438	3.0932	3.7429	2.5667	2.1397	2.4680	1.0866		1.7516	2.1282	2.4966	3.0295
H13	2.6242	3.4937	2.6149	3.4526	2.7563	2.5630	3.7500	3.1259	2.1417	3.0349	1.0865	1.7516		2.1330	3.0382	2.4542
C14	2.8781	3.7320	1.4057	1.9336	3.8915	4.1985	4.6947	4.2039	2.5396	2.7628	1.5176	2.1282	2.1330		1.0906	1.0850
H15	3.2040	3.8952	2.0577	2.3408	4.1728	4.7180	4.8425	4.3909	2.7556	2.5299	2.1486	2.4966	3.0382	1.0906		1.7599
H16	2.5847	3.4239	2.0608	2.2821	4.2183	4.4107	4.9037	4.7621	2.8115	3.1536	2.1451	3.0295	2.4542	1.0850	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.850	O1	C9	H10	109.070
O1	C9	C11	107.274	H2	O1	C9	109.675
O3	C14	C11	107.704	O3	C14	H15	110.403
O3	C14	H16	111.006	H4	O3	C14	109.462
C5	C9	H10	108.680	C5	C9	C11	112.244
H6	C5	H7	108.128	H6	C5	H8	108.735
H6	C5	C9	110.347	H7	C5	H8	107.758
H7	C5	C9	110.738	H8	C5	C9	111.038
C9	C11	H12	109.165	C9	C11	H13	109.329
C9	C11	C14	113.414	H10	C9	C11	108.656
C11	C14	H15	109.854	C11	C14	H16	109.899
H12	C11	H13	107.419	H12	C11	C14	108.477
H13	C11	C14	108.863	H15	C14	H16	107.978

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

using model chemistry: HF/6-311G**

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	-0.482
2	H	0.246
3	O	-0.487
4	H	0.245
5	C	-0.216
6	H	0.099
7	H	0.076
8	H	0.090
9	C	0.079
10	H	0.072
11	C	-0.208
12	H	0.098
13	H	0.106
14	C	0.136
15	H	0.056
16	H	0.091

	x	y	z	Total
	1.200	0.896	1.597	2.190
CHELPG
AIM
ESP

	x	y	z
x	8.606	-0.114	0.053
y	-0.114	7.174	0.093
z	0.053	0.093	6.649

<r²>	222.389
(<r²>)^1/2	14.913

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

using model chemistry: HF/6-311G**

States and conformations

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