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	hartrees
Energy at 0K	-60.557188
Energy at 298.15K	-60.568768
Nuclear repulsion energy	145.975371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3669	12.49
2	A	3791	3661	8.59
3	A	3120	3013	89.00
4	A	3110	3003	29.37
5	A	3098	2991	54.88
6	A	3065	2960	34.81
7	A	3057	2952	21.11
8	A	3032	2928	30.19
9	A	2993	2891	119.38
10	A	2983	2880	35.11
11	A	1523	1471	3.82
12	A	1495	1444	4.71
13	A	1494	1443	5.14
14	A	1481	1430	2.20
15	A	1458	1408	18.99
16	A	1425	1376	15.57
17	A	1405	1357	7.37
18	A	1364	1317	8.25
19	A	1318	1273	24.27
20	A	1313	1268	10.14
21	A	1283	1239	32.65
22	A	1245	1202	60.61
23	A	1206	1165	8.08
24	A	1137	1098	30.53
25	A	1121	1082	46.45
26	A	1075	1038	3.37
27	A	1052	1016	94.25
28	A	1015	980	9.31
29	A	976	943	8.17
30	A	934	902	9.97
31	A	844	815	18.45
32	A	788	761	3.80
33	A	486	469	22.37
34	A	465	449	4.03
35	A	383	370	6.94
36	A	330	319	18.96
37	A	306	295	147.41
38	A	294	284	92.44
39	A	244	236	0.05
40	A	176	170	3.76
41	A	114	110	5.90
42	A	91	88	8.58

Atom	x (Å)	y (Å)	z (Å)
O1	1.171	1.343	-0.285
H2	2.027	1.711	-0.005
O3	-2.704	-0.373	-0.174
H4	-3.462	0.214	-0.007
C5	2.223	-0.875	-0.033
H6	2.272	-1.013	-1.127
H7	3.182	-0.439	0.305
H8	2.120	-1.868	0.442
C9	1.034	0.039	0.337
H10	0.998	0.163	1.440
C11	-0.308	-0.542	-0.149
H12	-0.445	-1.549	0.285
H13	-0.280	-0.651	-1.247
C14	-1.512	0.330	0.241
H15	-1.519	0.493	1.340
H16	-1.438	1.315	-0.255

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9739	4.2395	4.7767	2.4677	2.7332	2.7509	3.4259	1.4511	2.0971	2.3998	3.3609	2.6464	2.9155	3.2557	2.6094
H2	0.9739		5.1733	5.6902	2.5939	2.9567	2.4602	3.6079	1.9751	2.3546	3.2486	4.1016	3.5281	3.8074	3.9838	3.4972
O3	4.2395	5.1733		0.9734	4.9550	5.1068	5.9059	5.0881	3.7953	4.0738	2.4026	2.5882	2.6656	1.4451	2.1083	2.1118
H4	4.7767	5.6902	0.9734		5.7890	5.9700	6.6835	5.9751	4.5128	4.6892	3.2471	3.5071	3.5231	1.9694	2.3805	2.3173
C5	2.4677	2.5939	4.9550	5.7890		1.1038	1.1059	1.1051	1.5446	2.1785	2.5554	2.7700	2.7914	3.9345	4.2144	4.2723
H6	2.7332	2.9567	5.1068	5.9700	1.1038		1.7909	1.7928	2.1864	3.0971	2.7987	3.1082	2.5804	4.2420	4.7670	4.4663
H7	2.7509	2.4602	5.9059	6.6835	1.1059	1.7909		1.7851	2.2006	2.5336	3.5205	3.7925	3.7998	4.7569	4.9030	4.9735
H8	3.4259	3.6079	5.0881	5.9751	1.1051	1.7928	1.7851		2.1967	2.5253	2.8286	2.5894	3.1774	4.2503	4.4300	4.8248
C9	1.4511	1.9751	3.7953	4.5128	1.5446	2.1864	2.2006	2.1967		1.1106	1.5406	2.1699	2.1702	2.5644	2.7806	2.8444
H10	2.0971	2.3546	4.0738	4.6892	2.1785	3.0971	2.5336	2.5253	1.1106		2.1737	2.5182	3.0843	2.7864	2.5407	3.1832
C11	2.3998	3.2486	2.4026	3.2471	2.5554	2.7987	3.5205	2.8286	1.5406	2.1737		1.1045	1.1039	1.5375	2.1807	2.1772
H12	3.3609	4.1016	2.5882	3.5071	2.7700	3.1082	3.7925	2.5894	2.1699	2.5182	1.1045		1.7840	2.1614	2.5366	3.0791
H13	2.6464	3.5281	2.6656	3.5231	2.7914	2.5804	3.7998	3.1774	2.1702	3.0843	1.1039	1.7840		2.1667	3.0879	2.4883
C14	2.9155	3.8074	1.4451	1.9694	3.9345	4.2420	4.7569	4.2503	2.5644	2.7864	1.5375	2.1614	2.1667		1.1105	1.1051
H15	3.2557	3.9838	2.1083	2.3805	4.2144	4.7670	4.9030	4.4300	2.7806	2.5407	2.1807	2.5366	3.0879	1.1105		1.7954
H16	2.6094	3.4972	2.1118	2.3173	4.2723	4.4663	4.9735	4.8248	2.8444	3.1832	2.1772	3.0791	2.4883	1.1051	1.7954

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.885	O1	C9	H10	109.173
O1	C9	C11	106.628	H2	O1	C9	107.431
O3	C14	C11	107.283	O3	C14	H15	110.490
O3	C14	H16	111.109	H4	O3	C14	107.433
C5	C9	H10	109.175	C5	C9	C11	111.845
H6	C5	H7	108.287	H6	C5	H8	108.508
H6	C5	C9	110.178	H7	C5	H8	107.678
H7	C5	C9	111.178	H8	C5	C9	110.912
C9	C11	H12	109.129	C9	C11	H13	109.180
C9	C11	C14	112.837	H10	C9	C11	109.069
C11	C14	H15	109.827	C11	C14	H16	109.870
H12	C11	H13	107.764	H12	C11	C14	108.681
H13	C11	C14	109.124	H15	C14	H16	108.260

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

using model chemistry: B3LYP/CEP-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	-0.491
2	H	0.362
3	O	-0.446
4	H	0.367
5	C	-0.445
6	H	0.154
7	H	0.162
8	H	0.136
9	C	-0.035
10	H	0.126
11	C	-0.176
12	H	0.131
13	H	0.138
14	C	-0.254
15	H	0.114
16	H	0.157

	x	y	z	Total
	1.309	0.751	1.598	2.198
CHELPG
AIM
ESP

	x	y	z
x	9.246	-0.182	0.064
y	-0.182	7.266	0.084
z	0.064	0.084	6.321

<r²>	187.182
(<r²>)^1/2	13.681

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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