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	hartrees
Energy at 0K	-59.151168
Energy at 298.15K	-59.163199
Nuclear repulsion energy	147.500975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4160	3736	41.59
2	A	4153	3730	35.33
3	A	3305	2968	179.38
4	A	3295	2959	3.95
5	A	3274	2940	41.89
6	A	3273	2939	60.11
7	A	3243	2912	28.40
8	A	3211	2884	86.24
9	A	3205	2878	117.81
10	A	3194	2868	26.76
11	A	1664	1494	3.23
12	A	1629	1463	12.30
13	A	1622	1457	3.85
14	A	1619	1454	1.65
15	A	1604	1441	19.33
16	A	1567	1407	6.31
17	A	1545	1388	10.38
18	A	1501	1347	10.59
19	A	1441	1294	44.79
20	A	1433	1287	4.69
21	A	1400	1257	43.44
22	A	1351	1213	109.41
23	A	1315	1181	24.54
24	A	1256	1128	52.97
25	A	1229	1104	22.11
26	A	1180	1059	71.69
27	A	1158	1040	45.62
28	A	1100	988	8.70
29	A	1061	953	5.77
30	A	1023	919	7.86
31	A	919	825	18.29
32	A	851	764	6.02
33	A	526	472	24.22
34	A	508	456	6.77
35	A	416	374	8.63
36	A	354	318	8.12
37	A	330	296	168.17
38	A	305	274	126.40
39	A	262	235	0.47
40	A	192	172	3.72
41	A	125	112	6.29
42	A	98	88	11.15

Atom	x (Å)	y (Å)	z (Å)
O1	1.171	1.322	-0.282
H2	1.982	1.721	0.011
O3	-2.681	-0.369	-0.160
H4	-3.437	0.187	-0.011
C5	2.209	-0.868	-0.030
H6	2.261	-1.013	-1.110
H7	3.155	-0.432	0.303
H8	2.105	-1.844	0.449
C9	1.027	0.044	0.330
H10	0.993	0.171	1.417
C11	-0.306	-0.539	-0.149
H12	-0.442	-1.528	0.290
H13	-0.279	-0.658	-1.233
C14	-1.508	0.331	0.227
H15	-1.517	0.512	1.307
H16	-1.449	1.294	-0.280

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9503	4.2083	4.7530	2.4370	2.7067	2.7124	3.3809	1.4239	2.0597	2.3793	3.3242	2.6315	2.9015	3.2258	2.6204
H2	0.9503		5.1125	5.6316	2.5993	2.9679	2.4691	3.5937	1.9553	2.3139	3.2197	4.0628	3.5096	3.7629	3.9220	3.4701
O3	4.2083	5.1125		0.9499	4.9173	5.0737	5.8547	5.0446	3.7632	4.0343	2.3806	2.5612	2.6461	1.4194	2.0698	2.0725
H4	4.7530	5.6316	0.9499		5.7437	5.9257	6.6282	5.9197	4.4793	4.6540	3.2162	3.4641	3.4894	1.9485	2.3512	2.2905
C5	2.4370	2.5993	4.9173	5.7437		1.0910	1.0935	1.0919	1.5358	2.1571	2.5399	2.7506	2.7718	3.9144	4.1927	4.2571
H6	2.7067	2.9679	5.0737	5.9257	1.0910		1.7701	1.7734	2.1709	3.0653	2.7824	3.0876	2.5680	4.2192	4.7376	4.4475
H7	2.7124	2.4691	5.8547	6.6282	1.0935	1.7701		1.7658	2.1805	2.5058	3.4925	3.7601	3.7687	4.7258	4.8712	4.9518
H8	3.3809	3.5937	5.0446	5.9197	1.0919	1.7734	1.7658		2.1773	2.4970	2.8062	2.5709	3.1490	4.2227	4.4053	4.7967
C9	1.4239	1.9553	3.7632	4.4793	1.5358	2.1709	2.1805	2.1773		1.0950	1.5322	2.1521	2.1542	2.5537	2.7656	2.8403
H10	2.0597	2.3139	4.0343	4.6540	2.1571	3.0653	2.5058	2.4970	1.0950		2.1549	2.4929	3.0536	2.7742	2.5354	3.1784
C11	2.3793	3.2197	2.3806	3.2162	2.5399	2.7824	3.4925	2.8062	1.5322	2.1549		1.0910	1.0905	1.5301	2.1656	2.1636
H12	3.3242	4.0628	2.5612	3.4641	2.7506	3.0876	3.7601	2.5709	2.1521	2.4929	1.0910		1.7615	2.1437	2.5204	3.0499
H13	2.6315	3.5096	2.6461	3.4894	2.7718	2.5680	3.7687	3.1490	2.1542	3.0536	1.0905	1.7615		2.1490	3.0580	2.4672
C14	2.9015	3.7629	1.4194	1.9485	3.9144	4.2192	4.7258	4.2227	2.5537	2.7742	1.5301	2.1437	2.1490		1.0952	1.0898
H15	3.2258	3.9220	2.0698	2.3512	4.1927	4.7376	4.8712	4.4053	2.7656	2.5354	2.1656	2.5204	3.0580	1.0952		1.7698
H16	2.6204	3.4701	2.0725	2.2905	4.2571	4.4475	4.9518	4.7967	2.8403	3.1784	2.1636	3.0499	2.4672	1.0898	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.793	O1	C9	H10	109.006
O1	C9	C11	107.142	H2	O1	C9	109.256
O3	C14	C11	107.571	O3	C14	H15	110.126
O3	C14	H16	110.690	H4	O3	C14	109.035
C5	C9	H10	109.002	C5	C9	C11	111.763
H6	C5	H7	108.254	H6	C5	H8	108.661
H6	C5	C9	110.321	H7	C5	H8	107.802
H7	C5	C9	110.938	H8	C5	C9	110.773
C9	C11	H12	109.099	C9	C11	H13	109.286
C9	C11	C14	113.010	H10	C9	C11	109.078
C11	C14	H15	110.055	C11	C14	H16	110.214
H12	C11	H13	107.698	H12	C11	C14	108.584
H13	C11	C14	109.026	H15	C14	H16	108.191

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

using model chemistry: HF/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	-0.625
2	H	0.416
3	O	-0.582
4	H	0.420
5	C	-0.319
6	H	0.114
7	H	0.123
8	H	0.098
9	C	0.081
10	H	0.082
11	C	-0.109
12	H	0.095
13	H	0.098
14	C	-0.080
15	H	0.071
16	H	0.117

	x	y	z	Total
	1.322	0.911	1.754	2.378
CHELPG
AIM
ESP

	x	y	z
x	8.231	-0.118	0.059
y	-0.118	6.741	0.062
z	0.059	0.062	6.007

<r²>	184.804
(<r²>)^1/2	13.594

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

using model chemistry: HF/CEP-31G*

States and conformations

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