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	hartrees
Energy at 0K	-60.577864
Energy at 298.15K	-60.589464
Nuclear repulsion energy	146.314733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3668	9.04
2	A	3774	3659	6.91
3	A	3094	3000	65.49
4	A	3076	2982	42.85
5	A	3070	2976	48.33
6	A	3040	2947	29.53
7	A	3028	2935	23.64
8	A	3006	2914	30.78
9	A	2966	2875	115.90
10	A	2951	2861	30.92
11	A	1534	1487	3.14
12	A	1505	1459	4.18
13	A	1504	1458	5.03
14	A	1489	1444	1.59
15	A	1459	1414	14.35
16	A	1428	1384	16.30
17	A	1415	1372	7.36
18	A	1376	1334	9.10
19	A	1324	1283	28.18
20	A	1318	1278	3.63
21	A	1288	1249	36.52
22	A	1245	1206	67.18
23	A	1208	1171	7.85
24	A	1144	1109	12.52
25	A	1121	1087	54.89
26	A	1073	1040	2.72
27	A	1045	1013	106.46
28	A	1008	977	9.69
29	A	977	947	8.50
30	A	936	907	9.52
31	A	843	817	16.96
32	A	797	773	7.34
33	A	493	478	19.56
34	A	471	456	7.87
35	A	387	375	6.92
36	A	331	321	12.32
37	A	301	291	131.01
38	A	276	268	103.87
39	A	239	232	1.24
40	A	177	171	3.54
41	A	113	109	6.94
42	A	91	88	7.25

Atom	x (Å)	y (Å)	z (Å)
O1	1.168	1.340	-0.281
H2	2.031	1.700	-0.019
O3	-2.702	-0.372	-0.176
H4	-3.458	0.216	-0.022
C5	2.222	-0.870	-0.037
H6	2.280	-1.001	-1.125
H7	3.171	-0.434	0.306
H8	2.126	-1.860	0.430
C9	1.033	0.035	0.334
H10	1.004	0.156	1.433
C11	-0.309	-0.543	-0.140
H12	-0.446	-1.540	0.300
H13	-0.287	-0.665	-1.232
C14	-1.511	0.330	0.241
H15	-1.523	0.497	1.333
H16	-1.434	1.309	-0.254

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9705	4.2333	4.7679	2.4613	2.7258	2.7395	3.4153	1.4489	2.0891	2.3976	3.3525	2.6539	2.9107	3.2493	2.6029
H2	0.9705		5.1689	5.6860	2.5775	2.9288	2.4410	3.5893	1.9726	2.3549	3.2434	4.0906	3.5262	3.8069	3.9884	3.4953
O3	4.2333	5.1689		0.9697	4.9510	5.1102	5.8935	5.0881	3.7919	4.0746	2.3993	2.5853	2.6522	1.4435	2.1026	2.1062
H4	4.7679	5.6860	0.9697		5.7828	5.9681	6.6692	5.9741	4.5090	4.6937	3.2411	3.5017	3.5065	1.9676	2.3787	2.3114
C5	2.4613	2.5775	4.9510	5.7828		1.0973	1.1001	1.0982	1.5395	2.1669	2.5542	2.7708	2.7865	3.9312	4.2155	4.2619
H6	2.7258	2.9288	5.1102	5.9681	1.0973		1.7790	1.7830	2.1804	3.0831	2.8073	3.1224	2.5907	4.2436	4.7692	4.4595
H7	2.7395	2.4410	5.8935	6.6692	1.1001	1.7790		1.7729	2.1890	2.5126	3.5107	3.7824	3.7920	4.7450	4.8947	4.9560
H8	3.4153	3.5893	5.0881	5.9741	1.0982	1.7830	1.7729		2.1895	2.5154	2.8264	2.5943	3.1641	4.2496	4.4366	4.8147
C9	1.4489	1.9726	3.7919	4.5090	1.5395	2.1804	2.1890	2.1895		1.1058	1.5366	2.1610	2.1644	2.5634	2.7833	2.8384
H10	2.0891	2.3549	4.0746	4.6937	2.1669	3.0831	2.5126	2.5154	1.1058		2.1651	2.5022	3.0726	2.7890	2.5522	3.1810
C11	2.3976	3.2434	2.3993	3.2411	2.5542	2.8073	3.5107	2.8264	1.5366	2.1651		1.0990	1.0987	1.5337	2.1738	2.1695
H12	3.3525	4.0906	2.5853	3.5017	2.7708	3.1224	3.7824	2.5943	2.1610	2.5022	1.0990		1.7721	2.1533	2.5251	3.0660
H13	2.6539	3.5262	2.6522	3.5065	2.7865	2.5907	3.7920	3.1641	2.1644	3.0726	1.0987	1.7721		2.1582	3.0752	2.4835
C14	2.9107	3.8069	1.4435	1.9676	3.9312	4.2436	4.7450	4.2496	2.5634	2.7890	1.5337	2.1533	2.1582		1.1049	1.0992
H15	3.2493	3.9884	2.1026	2.3787	4.2155	4.7692	4.8947	4.4366	2.7833	2.5522	2.1738	2.5251	3.0752	1.1049		1.7845
H16	2.6029	3.4953	2.1062	2.3114	4.2619	4.4595	4.9560	4.8147	2.8384	3.1810	2.1695	3.0660	2.4835	1.0992	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.862	O1	C9	H10	108.981
O1	C9	C11	106.816	H2	O1	C9	107.594
O3	C14	C11	107.353	O3	C14	H15	110.485
O3	C14	H16	111.137	H4	O3	C14	107.619
C5	C9	H10	108.893	C5	C9	C11	112.267
H6	C5	H7	108.107	H6	C5	H8	108.605
H6	C5	C9	110.442	H7	C5	H8	107.505
H7	C5	C9	110.959	H8	C5	C9	111.109
C9	C11	H12	109.029	C9	C11	H13	109.310
C9	C11	C14	113.211	H10	C9	C11	108.949
C11	C14	H15	109.877	C11	C14	H16	109.873
H12	C11	H13	107.482	H12	C11	C14	108.624
H13	C11	C14	109.025	H15	C14	H16	108.119

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

using model chemistry: B3LYP/CEP-121G*

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	-0.581
2	H	0.395
3	O	-0.552
4	H	0.399
5	C	-0.581
6	H	0.171
7	H	0.155
8	H	0.160
9	C	0.189
10	H	0.119
11	C	-0.309
12	H	0.156
13	H	0.158
14	C	-0.151
15	H	0.116
16	H	0.156

	x	y	z	Total
	1.230	0.827	1.494	2.104
CHELPG
AIM
ESP

	x	y	z
x	9.861	-0.146	0.073
y	-0.146	8.136	0.061
z	0.073	0.061	7.447

<r²>	187.154
(<r²>)^1/2	13.680

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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