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	hartrees
Energy at 0K	-308.819694
Energy at 298.15K	-308.831210
HF Energy	-308.819694
Nuclear repulsion energy	254.829414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3706	15.93
2	A	3743	3691	10.71
3	A	3056	3014	41.92
4	A	3038	2996	42.59
5	A	3033	2990	28.24
6	A	2988	2947	33.63
7	A	2981	2939	21.38
8	A	2972	2931	25.06
9	A	2907	2867	101.14
10	A	2894	2853	27.93
11	A	1497	1476	2.19
12	A	1469	1449	4.19
13	A	1465	1445	4.61
14	A	1452	1432	1.91
15	A	1423	1403	6.66
16	A	1395	1376	18.42
17	A	1376	1357	10.63
18	A	1348	1329	5.17
19	A	1303	1285	21.85
20	A	1300	1281	2.34
21	A	1268	1250	30.06
22	A	1227	1210	45.30
23	A	1191	1174	4.11
24	A	1125	1109	6.79
25	A	1096	1081	53.49
26	A	1060	1045	2.57
27	A	1016	1002	96.87
28	A	993	979	17.31
29	A	964	951	12.59
30	A	920	907	12.21
31	A	833	822	19.37
32	A	785	774	7.61
33	A	494	487	16.65
34	A	472	465	6.33
35	A	389	383	5.00
36	A	333	328	3.89
37	A	268	264	115.50
38	A	254	250	75.18
39	A	237	234	2.80
40	A	177	175	3.17
41	A	112	110	5.63
42	A	84	82	6.07

Atom	x (Å)	y (Å)	z (Å)
O1	1.185	1.334	-0.270
H2	2.040	1.683	0.008
O3	-2.687	-0.344	-0.176
H4	-3.432	0.245	-0.010
C5	2.198	-0.883	-0.037
H6	2.254	-1.011	-1.123
H7	3.149	-0.458	0.309
H8	2.085	-1.868	0.427
C9	1.030	0.031	0.327
H10	0.991	0.140	1.425
C11	-0.305	-0.524	-0.155
H12	-0.436	-1.534	0.252
H13	-0.284	-0.612	-1.247
C14	-1.496	0.328	0.259
H15	-1.497	0.453	1.355
H16	-1.414	1.325	-0.192

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9650	4.2202	4.7506	2.4484	2.7151	2.7215	3.3983	1.4415	2.0826	2.3845	3.3351	2.6264	2.9115	3.2575	2.6000
H2	0.9650		5.1463	5.6582	2.5704	2.9295	2.4298	3.5755	1.9619	2.3430	3.2247	4.0667	3.4991	3.7951	3.9802	3.4787
O3	4.2202	5.1463		0.9641	4.9169	5.0749	5.8569	5.0452	3.7699	4.0403	2.3883	2.5814	2.6441	1.4349	2.0966	2.0987
H4	4.7506	5.6582	0.9641		5.7425	5.9288	6.6262	5.9236	4.4805	4.6511	3.2232	3.4936	3.4892	1.9566	2.3770	2.2963
C5	2.4484	2.5704	4.9169	5.7425		1.0947	1.0967	1.0954	1.5270	2.1548	2.5322	2.7296	2.7753	3.8989	4.1693	4.2368
H6	2.7151	2.9295	5.0749	5.9288	1.0947		1.7765	1.7794	2.1649	3.0684	2.7796	3.0663	2.5727	4.2150	4.7287	4.4478
H7	2.7215	2.4298	5.8569	6.6262	1.0967	1.7765		1.7701	2.1743	2.5025	3.4859	3.7435	3.7725	4.7111	4.8492	4.9249
H8	3.3983	3.5755	5.0452	5.9236	1.0954	1.7794	1.7701		2.1743	2.4948	2.8030	2.5491	3.1615	4.2035	4.3679	4.7772
C9	1.4415	1.9619	3.7699	4.4805	1.5270	2.1649	2.1743	2.1743		1.1042	1.5249	2.1462	2.1497	2.5447	2.7614	2.8145
H10	2.0826	2.3430	4.0403	4.6511	2.1548	3.0684	2.5025	2.4948	1.1042		2.1490	2.4930	3.0553	2.7530	2.5088	3.1313
C11	2.3845	3.2247	2.3883	3.2232	2.5322	2.7796	3.4859	2.8030	1.5249	2.1490		1.0962	1.0963	1.5214	2.1579	2.1566
H12	3.3351	4.0667	2.5814	3.4936	2.7296	3.0663	3.7435	2.5491	2.1462	2.4930	1.0962		1.7668	2.1420	2.5080	3.0539
H13	2.6264	3.4991	2.6441	3.4892	2.7753	2.5727	3.7725	3.1615	2.1497	3.0553	1.0963	1.7668		2.1496	3.0627	2.4783
C14	2.9115	3.7951	1.4349	1.9566	3.8989	4.2150	4.7111	4.2035	2.5447	2.7530	1.5214	2.1420	2.1496		1.1034	1.0977
H15	3.2575	3.9802	2.0966	2.3770	4.1693	4.7287	4.8492	4.3679	2.7614	2.5088	2.1579	2.5080	3.0627	1.1034		1.7784
H16	2.6000	3.4787	2.0987	2.2963	4.2368	4.4478	4.9249	4.7772	2.8145	3.1313	2.1566	3.0539	2.4783	1.0977	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.970	O1	C9	H10	109.053
O1	C9	C11	107.510	H2	O1	C9	107.976
O3	C14	C11	107.995	O3	C14	H15	110.662
O3	C14	H16	111.170	H4	O3	C14	108.065
C5	C9	H10	108.627	C5	C9	C11	112.225
H6	C5	H7	108.276	H6	C5	H8	108.702
H6	C5	C9	110.072	H7	C5	H8	107.686
H7	C5	C9	110.984	H8	C5	C9	111.029
C9	C11	H12	108.854	C9	C11	H13	109.150
C9	C11	C14	113.780	H10	C9	C11	108.381
C11	C14	H15	109.594	C11	C14	H16	109.823
H12	C11	H13	107.268	H12	C11	C14	108.308
H13	C11	C14	109.278	H15	C14	H16	107.594

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

using model chemistry: B97D3/cc-pVTZ

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	-0.339
2	H	0.189
3	O	-0.326
4	H	0.188
5	C	-0.253
6	H	0.086
7	H	0.067
8	H	0.073
9	C	0.119
10	H	0.036
11	C	-0.097
12	H	0.072
13	H	0.069
14	C	0.030
15	H	0.030
16	H	0.056

	x	y	z	Total
	1.087	0.697	1.345	1.865
CHELPG
AIM
ESP

	x	y	z
x	10.563	-0.230	0.052
y	-0.230	8.569	0.129
z	0.052	0.129	7.790

<r²>	225.651
(<r²>)^1/2	15.022

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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