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	hartrees
Energy at 0K	-304.702014
Energy at 298.15K	-304.712994
Nuclear repulsion energy	247.071153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3219	42.47
2	A	3479	3219	77.34
3	A	3375	3123	3.07
4	A	3361	3110	3.73
5	A	3346	3096	3.72
6	A	3239	2997	3.00
7	A	3201	2961	2.54
8	A	3195	2956	22.45
9	A	3116	2883	27.97
10	A	3101	2869	18.60
11	A	1642	1519	1.27
12	A	1639	1516	1.43
13	A	1637	1515	2.71
14	A	1611	1491	1.03
15	A	1548	1432	4.63
16	A	1539	1424	15.39
17	A	1510	1397	0.54
18	A	1434	1327	5.66
19	A	1402	1297	16.56
20	A	1377	1274	6.30
21	A	1337	1237	7.23
22	A	1299	1201	23.39
23	A	1207	1117	2.82
24	A	1165	1078	19.77
25	A	1153	1066	6.73
26	A	1102	1020	2.33
27	A	1065	986	15.93
28	A	1028	951	2.54
29	A	1011	935	3.16
30	A	967	895	2.28
31	A	870	805	3.02
32	A	808	747	0.69
33	A	469	433	6.72
34	A	449	415	2.32
35	A	369	342	10.81
36	A	337	311	60.95
37	A	320	296	44.76
38	A	311	288	3.22
39	A	203	188	0.05
40	A	166	154	1.95
41	A	91	84	5.36
42	A	76	70	0.85

Atom	x (Å)	y (Å)	z (Å)
O1	1.141	1.393	-0.308
H2	2.045	1.747	0.078
O3	-2.759	-0.347	-0.238
H4	-3.487	0.332	0.083
C5	2.294	-0.880	-0.055
H6	2.334	-1.021	-1.154
H7	3.249	-0.423	0.278
H8	2.196	-1.873	0.428
C9	1.069	0.050	0.339
H10	1.057	0.143	1.463
C11	-0.302	-0.587	-0.125
H12	-0.404	-1.603	0.316
H13	-0.301	-0.693	-1.232
C14	-1.530	0.301	0.305
H15	-1.555	0.382	1.427
H16	-1.377	1.340	-0.100

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		1.0455	4.2710	4.7641	2.5610	2.8224	2.8436	3.5101	1.4927	2.1694	2.4571	3.4278	2.6981	2.9492	3.3619	2.5271
H2	1.0455		5.2504	5.7106	2.6413	3.0430	2.4890	3.6393	1.9748	2.3378	3.3167	4.1562	3.6291	3.8627	4.0800	3.4514
O3	4.2710	5.2504		1.0458	5.0845	5.2190	6.0308	5.2272	3.8920	4.2064	2.4711	2.7256	2.6741	1.4921	2.1800	2.1849
H4	4.7641	5.7106	1.0458		5.9086	6.1033	6.7813	6.1057	4.5725	4.7528	3.3214	3.6473	3.5958	1.9703	2.3542	2.3454
C5	2.5610	2.6413	5.0845	5.9086		1.1083	1.1098	1.1090	1.5872	2.2096	2.6138	2.8180	2.8554	4.0183	4.3138	4.2902
H6	2.8224	3.0430	5.2190	6.1033	1.1083		1.8010	1.8021	2.2304	3.1360	2.8633	3.1620	2.6569	4.3368	4.8745	4.5231
H7	2.8436	2.4890	6.0308	6.7813	1.1098	1.8010		1.7984	2.2313	2.5557	3.5780	3.8392	3.8671	4.8336	5.0053	4.9652
H8	3.5101	3.6393	5.2272	6.1057	1.1090	1.8021	1.7984		2.2301	2.5363	2.8636	2.6165	3.2223	4.3156	4.4895	4.8340
C9	1.4927	1.9748	3.8920	4.5725	1.5872	2.2304	2.2313	2.2301		1.1280	1.5820	2.2140	2.2127	2.6115	2.8608	2.8005
H10	2.1694	2.3378	4.2064	4.7528	2.2096	3.1360	2.5557	2.5363	1.1280		2.2143	2.5491	3.1311	2.8385	2.6234	3.1305
C11	2.4571	3.3167	2.4711	3.3214	2.6138	2.8633	3.5780	2.8636	1.5820	2.2143		1.1117	1.1116	1.5753	2.2181	2.2067
H12	3.4278	4.1562	2.7256	3.6473	2.8180	3.1620	3.8392	2.6165	2.2140	2.5491	1.1117		1.7985	2.2122	2.5495	3.1269
H13	2.6981	3.6291	2.6741	3.5958	2.8554	2.6569	3.8671	3.2223	2.2127	3.1311	1.1116	1.7985		2.2043	3.1303	2.5629
C14	2.9492	3.8627	1.4921	1.9703	4.0183	4.3368	4.8336	4.3156	2.6115	2.8385	1.5753	2.2122	2.2043		1.1257	1.1246
H15	3.3619	4.0800	2.1800	2.3542	4.3138	4.8745	5.0053	4.4895	2.8608	2.6234	2.2181	2.5495	3.1303	1.1257		1.8114
H16	2.5271	3.4514	2.1849	2.3454	4.2902	4.5231	4.9652	4.8340	2.8005	3.1305	2.2067	3.1269	2.5629	1.1246	1.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	112.472	O1	C9	H10	110.984
O1	C9	C11	106.056	H2	O1	C9	100.683
O3	C14	C11	107.305	O3	C14	H15	112.008
O3	C14	H16	112.471	H4	O3	C14	100.374
C5	C9	H10	107.738	C5	C9	C11	111.125
H6	C5	H7	108.582	H6	C5	H8	108.736
H6	C5	C9	110.420	H7	C5	H8	108.296
H7	C5	C9	110.397	H8	C5	C9	110.351
C9	C11	H12	109.315	C9	C11	H13	109.211
C9	C11	C14	111.609	H10	C9	C11	108.425
C11	C14	H15	109.282	C11	C14	H16	108.483
H12	C11	H13	107.985	H12	C11	C14	109.623
H13	C11	C14	109.023	H15	C14	H16	107.219

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

using model chemistry: BLYP/STO-3G

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	-0.226
2	H	0.150
3	O	-0.223
4	H	0.150
5	C	-0.223
6	H	0.075
7	H	0.066
8	H	0.074
9	C	0.024
10	H	0.053
11	C	-0.134
12	H	0.073
13	H	0.077
14	C	-0.056
15	H	0.054
16	H	0.067

	x	y	z	Total
	0.940	0.552	1.337	1.725
CHELPG
AIM
ESP

	x	y	z
x	5.627	0.094	0.133
y	0.094	4.294	0.052
z	0.133	0.052	3.446

<r²>	235.040
(<r²>)^1/2	15.331

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

using model chemistry: BLYP/STO-3G

States and conformations

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