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	hartrees
Energy at 0K	-308.845727
Energy at 298.15K	-308.857302
Nuclear repulsion energy	252.603086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3689	3546	3.47
2	A	3681	3539	3.73
3	A	3143	3022	81.95
4	A	3131	3010	22.31
5	A	3119	2998	47.07
6	A	3097	2977	19.18
7	A	3067	2948	23.19
8	A	3035	2917	26.92
9	A	3014	2898	105.74
10	A	3003	2887	31.56
11	A	1534	1475	4.89
12	A	1517	1458	8.32
13	A	1514	1455	10.40
14	A	1501	1442	2.62
15	A	1458	1401	7.53
16	A	1434	1379	18.93
17	A	1429	1373	15.13
18	A	1376	1322	9.15
19	A	1342	1290	8.63
20	A	1322	1271	1.03
21	A	1283	1234	24.21
22	A	1244	1196	58.90
23	A	1207	1161	2.40
24	A	1158	1113	8.93
25	A	1118	1075	66.22
26	A	1091	1049	21.80
27	A	1050	1010	41.76
28	A	999	961	25.24
29	A	989	951	36.88
30	A	946	909	20.08
31	A	846	814	13.09
32	A	814	783	20.17
33	A	494	475	23.74
34	A	470	451	4.74
35	A	389	374	8.10
36	A	332	319	16.83
37	A	299	287	180.55
38	A	273	262	143.54
39	A	230	221	0.11
40	A	179	172	5.90
41	A	109	105	8.83
42	A	90	86	9.34

Atom	x (Å)	y (Å)	z (Å)
O1	1.164	1.354	-0.257
H2	2.048	1.732	-0.067
O3	-2.702	-0.357	-0.172
H4	-3.490	0.215	-0.061
C5	2.224	-0.881	-0.055
H6	2.279	-0.973	-1.147
H7	3.177	-0.466	0.305
H8	2.117	-1.887	0.372
C9	1.039	0.012	0.345
H10	1.019	0.120	1.444
C11	-0.308	-0.542	-0.135
H12	-0.464	-1.538	0.301
H13	-0.286	-0.655	-1.226
C14	-1.487	0.352	0.250
H15	-1.502	0.517	1.340
H16	-1.399	1.324	-0.253

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9805	4.2283	4.7950	2.4821	2.7289	2.7712	3.4359	1.4761	2.1068	2.4029	3.3652	2.6599	2.8783	3.2182	2.5629
H2	0.9805		5.1902	5.7420	2.6195	2.9216	2.4988	3.6461	2.0362	2.4374	3.2749	4.1401	3.5341	3.8076	4.0070	3.4759
O3	4.2283	5.1902		0.9799	4.9556	5.1130	5.8992	5.0852	3.7949	4.0847	2.4022	2.5746	2.6534	1.4689	2.1194	2.1286
H4	4.7950	5.7420	0.9799		5.8185	5.9893	6.7114	6.0036	4.5520	4.7544	3.2723	3.5160	3.5189	2.0321	2.4513	2.3746
C5	2.4821	2.6195	4.9556	5.8185		1.0970	1.0997	1.0978	1.5371	2.1690	2.5555	2.7902	2.7789	3.9221	4.2172	4.2462
H6	2.7289	2.9216	5.1130	5.9893	1.0970		1.7804	1.7805	2.1756	3.0818	2.8105	3.1531	2.5855	4.2289	4.7644	4.4275
H7	2.7712	2.4988	5.8992	6.7114	1.0997	1.7804		1.7738	2.1907	2.5098	3.5126	3.7953	3.7905	4.7347	4.8914	4.9448
H8	3.4359	3.6461	5.0852	6.0036	1.0978	1.7805	1.7738		2.1834	2.5265	2.8182	2.6053	3.1377	4.2439	4.4508	4.8022
C9	1.4761	2.0362	3.7949	4.5520	1.5371	2.1756	2.1907	2.1834		1.1046	1.5334	2.1598	2.1612	2.5503	2.7751	2.8326
H10	2.1068	2.4374	4.0847	4.7544	2.1690	3.0818	2.5098	2.5265	1.1046		2.1661	2.5011	3.0717	2.7852	2.5536	3.1896
C11	2.4029	3.2749	2.4022	3.2723	2.5555	2.8105	3.5126	2.8182	1.5334	2.1661		1.0986	1.0974	1.5289	2.1737	2.1652
H12	3.3652	4.1401	2.5746	3.5160	2.7902	3.1531	3.7953	2.6053	2.1598	2.5011	1.0986		1.7735	2.1495	2.5260	3.0616
H13	2.6599	3.5341	2.6534	3.5189	2.7789	2.5855	3.7905	3.1377	2.1612	3.0717	1.0974	1.7735		2.1528	3.0726	2.4709
C14	2.8783	3.8076	1.4689	2.0321	3.9221	4.2289	4.7347	4.2439	2.5503	2.7852	1.5289	2.1495	2.1528		1.1033	1.0977
H15	3.2182	4.0070	2.1194	2.4513	4.2172	4.7644	4.8914	4.4508	2.7751	2.5536	2.1737	2.5260	3.0726	1.1033		1.7885
H16	2.5629	3.4759	2.1286	2.3746	4.2462	4.4275	4.9448	4.8022	2.8326	3.1896	2.1652	3.0616	2.4709	1.0977	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.910	O1	C9	H10	108.588
O1	C9	C11	105.946	H2	O1	C9	110.336
O3	C14	C11	106.493	O3	C14	H15	110.153
O3	C14	H16	111.235	H4	O3	C14	110.565
C5	C9	H10	109.296	C5	C9	C11	112.668
H6	C5	H7	108.289	H6	C5	H8	108.437
H6	C5	C9	110.251	H7	C5	H8	107.647
H7	C5	C9	111.286	H8	C5	C9	110.826
C9	C11	H12	109.178	C9	C11	H13	109.347
C9	C11	C14	112.777	H10	C9	C11	109.315
C11	C14	H15	110.297	C11	C14	H16	109.960
H12	C11	H13	107.725	H12	C11	C14	108.682
H13	C11	C14	109.003	H15	C14	H16	108.697

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

using model chemistry: B3LYP/SDD

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	-0.507
2	H	0.340
3	O	-0.493
4	H	0.343
5	C	-0.663
6	H	0.217
7	H	0.188
8	H	0.202
9	C	0.034
10	H	0.161
11	C	-0.309
12	H	0.186
13	H	0.204
14	C	-0.282
15	H	0.161
16	H	0.217

	x	y	z	Total
	1.642	0.818	1.632	2.455
CHELPG
AIM
ESP

	x	y	z
x	8.808	-0.060	0.112
y	-0.060	7.077	0.014
z	0.112	0.014	6.103

<r²>	228.003
(<r²>)^1/2	15.100

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

using model chemistry: B3LYP/SDD

States and conformations

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