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	hartrees
Energy at 0K	-308.583450
Energy at 298.15K	-308.595001
Nuclear repulsion energy	254.722771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3703	16.06
2	A	3721	3687	11.26
3	A	3048	3020	31.83
4	A	3030	3002	34.99
5	A	3021	2993	27.16
6	A	2973	2946	26.66
7	A	2961	2934	19.66
8	A	2959	2932	27.10
9	A	2884	2857	104.44
10	A	2873	2846	25.50
11	A	1478	1465	2.42
12	A	1447	1434	6.13
13	A	1443	1430	5.97
14	A	1429	1416	1.82
15	A	1411	1398	5.08
16	A	1381	1369	20.64
17	A	1353	1341	15.10
18	A	1330	1318	5.21
19	A	1283	1271	34.36
20	A	1278	1266	2.36
21	A	1255	1244	29.50
22	A	1218	1207	39.22
23	A	1175	1165	2.57
24	A	1114	1104	13.37
25	A	1093	1083	54.04
26	A	1062	1052	4.71
27	A	1027	1018	94.24
28	A	1004	995	9.95
29	A	955	946	8.94
30	A	915	907	10.43
31	A	834	827	17.10
32	A	785	778	5.25
33	A	489	485	18.34
34	A	467	463	6.39
35	A	384	381	6.82
36	A	332	329	10.49
37	A	294	291	110.22
38	A	267	264	90.57
39	A	242	240	0.19
40	A	174	172	3.37
41	A	115	114	7.38
42	A	93	92	5.11

Atom	x (Å)	y (Å)	z (Å)
O1	1.155	1.332	-0.273
H2	2.008	1.697	0.012
O3	-2.679	-0.347	-0.185
H4	-3.424	0.251	-0.020
C5	2.213	-0.865	-0.050
H6	2.262	-0.978	-1.144
H7	3.165	-0.428	0.294
H8	2.122	-1.864	0.405
C9	1.033	0.030	0.333
H10	1.007	0.137	1.439
C11	-0.305	-0.540	-0.130
H12	-0.443	-1.544	0.305
H13	-0.289	-0.656	-1.227
C14	-1.495	0.328	0.257
H15	-1.503	0.473	1.358
H16	-1.388	1.322	-0.214

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9708	4.1866	4.7120	2.4479	2.7051	2.7306	3.4069	1.4407	2.0924	2.3782	3.3403	2.6355	2.8827	3.2344	2.5437
H2	0.9708		5.1175	5.6218	2.5708	2.9250	2.4358	3.5847	1.9578	2.3389	3.2213	4.0744	3.5141	3.7690	3.9544	3.4242
O3	4.1866	5.1175		0.9696	4.9210	5.0730	5.8644	5.0697	3.7671	4.0572	2.3825	2.5830	2.6256	1.4330	2.1065	2.1107
H4	4.7120	5.6218	0.9696		5.7464	5.9254	6.6317	5.9514	4.4769	4.6670	3.2198	3.4950	3.4797	1.9508	2.3751	2.3092
C5	2.4479	2.5708	4.9210	5.7464		1.1009	1.1028	1.1016	1.5290	2.1619	2.5399	2.7642	2.7729	3.9067	4.1925	4.2159
H6	2.7051	2.9250	5.0730	5.9254	1.1009		1.7844	1.7899	2.1694	3.0805	2.7949	3.1208	2.5731	4.2170	4.7478	4.4135
H7	2.7306	2.4358	5.8644	6.6317	1.1028	1.7844		1.7785	2.1808	2.5074	3.4978	3.7771	3.7811	4.7210	4.8717	4.9041
H8	3.4069	3.5847	5.0697	5.9514	1.1016	1.7899	1.7785		2.1861	2.5137	2.8163	2.5873	3.1526	4.2322	4.4173	4.7809
C9	1.4407	1.9578	3.7671	4.4769	1.5290	2.1694	2.1808	2.1861		1.1118	1.5265	2.1583	2.1568	2.5467	2.7712	2.7983
H10	2.0924	2.3389	4.0572	4.6670	2.1619	3.0805	2.5074	2.5137	1.1118		2.1548	2.4935	3.0688	2.7739	2.5337	3.1421
C11	2.3782	3.2213	2.3825	3.2198	2.5399	2.7949	3.4978	2.8163	1.5265	2.1548		1.1029	1.1033	1.5227	2.1623	2.1558
H12	3.3403	4.0744	2.5830	3.4950	2.7642	3.1208	3.7771	2.5873	2.1583	2.4935	1.1029		1.7777	2.1479	2.5102	3.0623
H13	2.6355	3.5141	2.6256	3.4797	2.7729	2.5731	3.7811	3.1526	2.1568	3.0688	1.1033	1.7777		2.1502	3.0710	2.4791
C14	2.8827	3.7690	1.4330	1.9508	3.9067	4.2170	4.7210	4.2322	2.5467	2.7739	1.5227	2.1479	2.1502		1.1109	1.1051
H15	3.2344	3.9544	2.1065	2.3751	4.1925	4.7478	4.8717	4.4173	2.7712	2.5337	2.1623	2.5102	3.0710	1.1109		1.7905
H16	2.5437	3.4242	2.1107	2.3092	4.2159	4.4135	4.9041	4.7809	2.7983	3.1421	2.1558	3.0623	2.4791	1.1051	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.995	O1	C9	H10	109.439
O1	C9	C11	106.510	H2	O1	C9	106.934
O3	C14	C11	107.385	O3	C14	H15	111.166
O3	C14	H16	111.878	H4	O3	C14	106.986
C5	C9	H10	108.872	C5	C9	C11	112.455
H6	C5	H7	108.137	H6	C5	H8	108.711
H6	C5	C9	110.084	H7	C5	H8	107.562
H7	C5	C9	110.877	H8	C5	C9	111.365
C9	C11	H12	109.277	C9	C11	H13	109.138
C9	C11	C14	113.273	H10	C9	C11	108.496
C11	C14	H15	109.381	C11	C14	H16	109.209
H12	C11	H13	107.374	H12	C11	C14	108.725
H13	C11	C14	108.886	H15	C14	H16	107.793

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

using model chemistry: PBEPBE/6-311G**

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	-0.365
2	H	0.230
3	O	-0.378
4	H	0.231
5	C	-0.309
6	H	0.126
7	H	0.106
8	H	0.118
9	C	-0.048
10	H	0.110
11	C	-0.252
12	H	0.126
13	H	0.132
14	C	-0.040
15	H	0.092
16	H	0.120

	x	y	z	Total
	1.077	0.835	1.384	1.942
CHELPG
AIM
ESP

	x	y	z
x	10.112	-0.231	0.063
y	-0.231	8.165	0.136
z	0.063	0.136	7.428

<r²>	225.222
(<r²>)^1/2	15.007

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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