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	hartrees
Energy at 0K	-308.559673
Energy at 298.15K	-308.571259
Nuclear repulsion energy	254.790289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3641	3.92
2	A	3664	3626	3.23
3	A	3048	3016	39.24
4	A	3027	2996	41.82
5	A	3022	2990	29.78
6	A	2976	2945	29.02
7	A	2963	2932	28.55
8	A	2960	2929	25.35
9	A	2886	2856	119.98
10	A	2875	2845	23.73
11	A	1492	1477	2.69
12	A	1465	1450	7.34
13	A	1463	1448	6.39
14	A	1441	1426	2.34
15	A	1425	1410	4.80
16	A	1395	1381	21.55
17	A	1367	1353	15.32
18	A	1339	1325	6.39
19	A	1295	1282	35.61
20	A	1291	1277	9.03
21	A	1264	1251	29.14
22	A	1225	1212	44.10
23	A	1183	1171	4.66
24	A	1120	1108	13.50
25	A	1099	1087	55.90
26	A	1066	1055	3.67
27	A	1032	1021	94.59
28	A	1008	997	10.53
29	A	960	950	8.75
30	A	921	911	10.68
31	A	837	828	17.21
32	A	784	775	5.67
33	A	490	485	19.99
34	A	468	463	7.30
35	A	386	382	7.87
36	A	333	329	18.86
37	A	305	302	130.20
38	A	287	284	95.63
39	A	243	241	1.08
40	A	175	173	3.60
41	A	114	113	7.62
42	A	93	92	6.05

Atom	x (Å)	y (Å)	z (Å)
O1	1.157	1.330	-0.272
H2	2.007	1.703	0.018
O3	-2.677	-0.351	-0.180
H4	-3.429	0.242	-0.019
C5	2.210	-0.866	-0.049
H6	2.262	-0.980	-1.143
H7	3.165	-0.433	0.293
H8	2.122	-1.867	0.404
C9	1.032	0.030	0.333
H10	1.009	0.139	1.439
C11	-0.306	-0.538	-0.129
H12	-0.448	-1.541	0.308
H13	-0.290	-0.661	-1.226
C14	-1.494	0.332	0.250
H15	-1.503	0.492	1.350
H16	-1.394	1.322	-0.232

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9729	4.1868	4.7202	2.4463	2.7053	2.7311	3.4076	1.4399	2.0902	2.3769	3.3400	2.6396	2.8802	3.2264	2.5511
H2	0.9729		5.1184	5.6297	2.5787	2.9349	2.4449	3.5931	1.9626	2.3375	3.2242	4.0790	3.5232	3.7673	3.9455	3.4318
O3	4.1868	5.1184		0.9717	4.9155	5.0710	5.8611	5.0665	3.7635	4.0556	2.3789	2.5731	2.6242	1.4319	2.1042	2.1081
H4	4.7202	5.6297	0.9717		5.7474	5.9289	6.6359	5.9538	4.4805	4.6730	3.2216	3.4891	3.4827	1.9561	2.3761	2.3136
C5	2.4463	2.5787	4.9155	5.7474		1.1010	1.1034	1.1019	1.5283	2.1610	2.5383	2.7656	2.7706	3.9046	4.1941	4.2202
H6	2.7053	2.9349	5.0710	5.9289	1.1010		1.7829	1.7887	2.1703	3.0811	2.7959	3.1251	2.5733	4.2157	4.7497	4.4154
H7	2.7311	2.4449	5.8611	6.6359	1.1034	1.7829		1.7768	2.1823	2.5074	3.4977	3.7791	3.7809	4.7212	4.8744	4.9127
H8	3.4076	3.5931	5.0665	5.9538	1.1019	1.7887	1.7768		2.1886	2.5173	2.8187	2.5928	3.1511	4.2352	4.4274	4.7891
C9	1.4399	1.9626	3.7635	4.4805	1.5283	2.1703	2.1823	2.1886		1.1123	1.5251	2.1583	2.1574	2.5457	2.7707	2.8063
H10	2.0902	2.3375	4.0556	4.6730	2.1610	3.0811	2.5074	2.5173	1.1123		2.1560	2.4953	3.0711	2.7778	2.5384	3.1569
C11	2.3769	3.2242	2.3789	3.2216	2.5383	2.7959	3.4977	2.8187	1.5251	2.1560		1.1033	1.1035	1.5210	2.1640	2.1571
H12	3.3400	4.0790	2.5731	3.4891	2.7656	3.1251	3.7791	2.5928	2.1583	2.4953	1.1033		1.7756	2.1460	2.5158	3.0626
H13	2.6396	3.5232	2.6242	3.4827	2.7706	2.5733	3.7809	3.1511	2.1574	3.0711	1.1035	1.7756		2.1483	3.0717	2.4773
C14	2.8802	3.7673	1.4319	1.9561	3.9046	4.2157	4.7212	4.2352	2.5457	2.7778	1.5210	2.1460	2.1483		1.1112	1.1051
H15	3.2264	3.9455	2.1042	2.3761	4.1941	4.7497	4.8744	4.4274	2.7707	2.5384	2.1640	2.5158	3.0717	1.1112		1.7898
H16	2.5511	3.4318	2.1081	2.3136	4.2202	4.4154	4.9127	4.7891	2.8063	3.1569	2.1571	3.0626	2.4773	1.1051	1.7898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.976	O1	C9	H10	109.299
O1	C9	C11	106.543	H2	O1	C9	107.273
O3	C14	C11	107.299	O3	C14	H15	111.040
O3	C14	H16	111.742	H4	O3	C14	107.389
C5	C9	H10	108.826	C5	C9	C11	112.464
H6	C5	H7	107.955	H6	C5	H8	108.580
H6	C5	C9	110.205	H7	C5	H8	107.359
H7	C5	C9	111.009	H8	C5	C9	111.602
C9	C11	H12	109.354	C9	C11	H13	109.271
C9	C11	C14	113.379	H10	C9	C11	108.660
C11	C14	H15	109.611	C11	C14	H16	109.428
H12	C11	H13	107.141	H12	C11	C14	108.670
H13	C11	C14	108.837	H15	C14	H16	107.709

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

using model chemistry: PBEPBE/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	-0.533
2	H	0.374
3	O	-0.541
4	H	0.376
5	C	-0.638
6	H	0.223
7	H	0.200
8	H	0.215
9	C	-0.040
10	H	0.183
11	C	-0.442
12	H	0.216
13	H	0.220
14	C	-0.196
15	H	0.176
16	H	0.208

	x	y	z	Total
	1.092	0.937	1.452	2.045
CHELPG
AIM
ESP

	x	y	z
x	9.909	-0.210	0.076
y	-0.210	8.039	0.136
z	0.076	0.136	7.288

<r²>	225.104
(<r²>)^1/2	15.003

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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