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	hartrees
Energy at 0K	-308.870292
Energy at 298.15K	-308.881980
Nuclear repulsion energy	255.113177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3757	3608	10.20
2	A	3744	3595	7.71
3	A	3127	3003	37.87
4	A	3105	2981	38.49
5	A	3100	2977	31.47
6	A	3056	2935	33.22
7	A	3052	2931	20.32
8	A	3041	2920	22.37
9	A	2979	2861	102.28
10	A	2964	2847	28.81
11	A	1559	1497	3.56
12	A	1528	1468	3.29
13	A	1524	1463	4.25
14	A	1513	1453	1.24
15	A	1479	1421	13.91
16	A	1450	1393	16.57
17	A	1436	1379	8.11
18	A	1401	1345	8.74
19	A	1345	1291	28.70
20	A	1335	1282	2.95
21	A	1306	1254	33.56
22	A	1263	1212	63.63
23	A	1226	1177	5.79
24	A	1168	1122	17.19
25	A	1139	1094	50.37
26	A	1096	1052	7.30
27	A	1067	1025	93.50
28	A	1031	990	9.54
29	A	996	957	8.01
30	A	952	915	9.34
31	A	862	828	15.82
32	A	811	779	5.89
33	A	505	485	17.99
34	A	481	462	6.72
35	A	396	380	7.42
36	A	338	325	7.25
37	A	307	295	126.45
38	A	275	264	103.20
39	A	250	241	0.72
40	A	181	174	3.61
41	A	117	112	6.65
42	A	93	89	7.38

Atom	x (Å)	y (Å)	z (Å)
O1	1.165	1.327	-0.270
H2	2.008	1.704	0.026
O3	-2.678	-0.352	-0.169
H4	-3.431	0.236	-0.014
C5	2.209	-0.870	-0.045
H6	2.259	-0.996	-1.132
H7	3.159	-0.435	0.292
H8	2.115	-1.859	0.418
C9	1.033	0.032	0.331
H10	1.004	0.140	1.430
C11	-0.306	-0.535	-0.137
H12	-0.447	-1.531	0.299
H13	-0.286	-0.657	-1.228
C14	-1.497	0.336	0.241
H15	-1.501	0.509	1.332
H16	-1.410	1.315	-0.249

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9697	4.1947	4.7305	2.4423	2.7082	2.7196	3.3946	1.4331	2.0795	2.3760	3.3302	2.6375	2.8865	3.2154	2.5753
H2	0.9697		5.1205	5.6334	2.5822	2.9484	2.4433	3.5855	1.9587	2.3289	3.2232	4.0699	3.5220	3.7688	3.9293	3.4510
O3	4.1947	5.1205		0.9687	4.9156	5.0707	5.8556	5.0582	3.7636	4.0438	2.3793	2.5664	2.6335	1.4266	2.0928	2.0958
H4	4.7305	5.6334	0.9687		5.7477	5.9283	6.6314	5.9445	4.4817	4.6649	3.2215	3.4827	3.4879	1.9529	2.3689	2.3026
C5	2.4423	2.5822	4.9156	5.7477		1.0956	1.0979	1.0961	1.5294	2.1556	2.5386	2.7586	2.7689	3.9082	4.1901	4.2323
H6	2.7082	2.9484	5.0707	5.9283	1.0956		1.7757	1.7799	2.1684	3.0706	2.7891	3.1075	2.5688	4.2155	4.7400	4.4253
H7	2.7196	2.4433	5.8556	6.6314	1.0979	1.7757		1.7701	2.1776	2.5041	3.4928	3.7690	3.7716	4.7203	4.8667	4.9227
H8	3.3946	3.5855	5.0582	5.9445	1.0961	1.7799	1.7701		2.1808	2.5006	2.8145	2.5855	3.1489	4.2306	4.4174	4.7900
C9	1.4331	1.9587	3.7636	4.4817	1.5294	2.1684	2.1776	2.1808		1.1045	1.5271	2.1529	2.1545	2.5498	2.7650	2.8192
H10	2.0795	2.3289	4.0438	4.6649	2.1556	3.0706	2.5041	2.5006	1.1045		2.1508	2.4848	3.0592	2.7761	2.5333	3.1662
C11	2.3760	3.2232	2.3793	3.2215	2.5386	2.7891	3.4928	2.8145	1.5271	2.1508		1.0972	1.0971	1.5238	2.1622	2.1572
H12	3.3302	4.0699	2.5664	3.4827	2.7586	3.1075	3.7690	2.5855	2.1529	2.4848	1.0972		1.7669	2.1433	2.5176	3.0543
H13	2.6375	3.5220	2.6335	3.4879	2.7689	2.5688	3.7716	3.1489	2.1545	3.0592	1.0971	1.7669		2.1476	3.0634	2.4721
C14	2.8865	3.7688	1.4266	1.9529	3.9082	4.2155	4.7203	4.2306	2.5498	2.7761	1.5238	2.1433	2.1476		1.1038	1.0982
H15	3.2154	3.9293	2.0928	2.3689	4.1901	4.7400	4.8667	4.4174	2.7650	2.5333	2.1622	2.5176	3.0634	1.1038		1.7760
H16	2.5753	3.4510	2.0958	2.3026	4.2323	4.4253	4.9227	4.7900	2.8192	3.1662	2.1572	3.0543	2.4721	1.0982	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.016	O1	C9	H10	109.387
O1	C9	C11	106.723	H2	O1	C9	107.645
O3	C14	C11	107.450	O3	C14	H15	110.952
O3	C14	H16	111.554	H4	O3	C14	107.699
C5	C9	H10	108.780	C5	C9	C11	112.309
H6	C5	H7	108.110	H6	C5	H8	108.606
H6	C5	C9	110.297	H7	C5	H8	107.570
H7	C5	C9	110.892	H8	C5	C9	111.254
C9	C11	H12	109.147	C9	C11	H13	109.276
C9	C11	C14	113.387	H10	C9	C11	108.559
C11	C14	H15	109.713	C11	C14	H16	109.650
H12	C11	H13	107.261	H12	C11	C14	108.622
H13	C11	C14	108.965	H15	C14	H16	107.521

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	O	-0.627	-0.652	-0.636
2	H	0.387	0.400	0.399
3	O	-0.624	-0.652	-0.648
4	H	0.390	0.399	0.397
5	C	-0.459	-0.306	-0.393
6	H	0.158	0.080	0.107
7	H	0.131	0.076	0.100
8	H	0.146	0.065	0.092
9	C	0.136	0.321	0.304
10	H	0.109	-0.031	-0.012
11	C	-0.261	0.012	-0.057
12	H	0.143	0.017	0.041
13	H	0.151	0.044	0.067
14	C	-0.033	0.279	0.283
15	H	0.109	-0.043	-0.039
16	H	0.144	-0.009	-0.006

	x	y	z	Total
	1.142	0.857	1.391	1.993
CHELPG	1.158	0.847	1.383	1.992
AIM
ESP	1.159	0.857	1.390	2.003

	x	y	z
x	8.862	-0.060	0.096
y	-0.060	7.212	0.047
z	0.096	0.047	6.529

<r²>	224.683
(<r²>)^1/2	14.989

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

using model chemistry: B3LYP/6-31G*

States and conformations

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