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	hartrees
Energy at 0K	-308.615410
Energy at 298.15K	-308.626882
Nuclear repulsion energy	254.797586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3725	3699	17.77
2	A	3707	3681	11.51
3	A	3043	3022	28.82
4	A	3026	3005	31.97
5	A	3015	2995	24.92
6	A	2971	2950	26.60
7	A	2960	2939	18.69
8	A	2959	2938	21.65
9	A	2888	2869	84.21
10	A	2873	2854	32.66
11	A	1474	1463	2.37
12	A	1445	1435	5.33
13	A	1440	1430	5.38
14	A	1426	1416	2.56
15	A	1401	1392	6.25
16	A	1376	1366	20.95
17	A	1351	1342	12.83
18	A	1325	1316	4.36
19	A	1279	1270	27.05
20	A	1277	1268	3.56
21	A	1248	1239	28.84
22	A	1210	1202	38.93
23	A	1172	1163	2.21
24	A	1112	1105	10.87
25	A	1090	1082	52.76
26	A	1057	1049	6.16
27	A	1022	1014	96.52
28	A	999	993	9.94
29	A	954	948	10.38
30	A	913	906	10.60
31	A	832	826	18.05
32	A	775	770	4.43
33	A	486	483	16.96
34	A	466	463	5.48
35	A	382	379	5.20
36	A	329	327	6.02
37	A	269	267	116.16
38	A	255	253	72.03
39	A	236	235	1.12
40	A	173	172	3.12
41	A	113	112	6.96
42	A	88	87	5.26

Atom	x (Å)	y (Å)	z (Å)
O1	1.173	1.333	-0.271
H2	2.035	1.687	0.001
O3	-2.682	-0.344	-0.182
H4	-3.432	0.249	-0.017
C5	2.202	-0.876	-0.041
H6	2.255	-1.004	-1.131
H7	3.155	-0.445	0.302
H8	2.098	-1.866	0.425
C9	1.031	0.031	0.328
H10	0.995	0.139	1.432
C11	-0.305	-0.528	-0.147
H12	-0.437	-1.541	0.264
H13	-0.287	-0.620	-1.245
C14	-1.495	0.325	0.263
H15	-1.500	0.448	1.364
H16	-1.404	1.328	-0.186

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9708	4.2045	4.7369	2.4473	2.7155	2.7242	3.4023	1.4402	2.0878	2.3797	3.3373	2.6249	2.9015	3.2563	2.5778
H2	0.9708		5.1385	5.6522	2.5682	2.9281	2.4275	3.5789	1.9636	2.3507	3.2253	4.0740	3.5015	3.7925	3.9862	3.4621
O3	4.2045	5.1385		0.9695	4.9146	5.0705	5.8582	5.0536	3.7667	4.0448	2.3846	2.5835	2.6351	1.4332	2.1013	2.1044
H4	4.7369	5.6522	0.9695		5.7443	5.9285	6.6309	5.9369	4.4812	4.6590	3.2244	3.5002	3.4861	1.9581	2.3827	2.3033
C5	2.4473	2.5682	4.9146	5.7443		1.0991	1.1009	1.0997	1.5261	2.1573	2.5327	2.7382	2.7758	3.8986	4.1751	4.2279
H6	2.7155	2.9281	5.0705	5.9285	1.0991		1.7824	1.7857	2.1681	3.0763	2.7834	3.0787	2.5727	4.2157	4.7369	4.4406
H7	2.7242	2.4275	5.8582	6.6309	1.1009	1.7824		1.7752	2.1772	2.5069	3.4902	3.7557	3.7773	4.7138	4.8581	4.9160
H8	3.4023	3.5789	5.0536	5.9369	1.0997	1.7857	1.7752		2.1791	2.5001	2.8094	2.5609	3.1668	4.2118	4.3804	4.7791
C9	1.4402	1.9636	3.7667	4.4812	1.5261	2.1681	2.1772	2.1791		1.1094	1.5245	2.1520	2.1527	2.5439	2.7668	2.8061
H10	2.0878	2.3507	4.0448	4.6590	2.1573	3.0763	2.5069	2.5001	1.1094		2.1515	2.4974	3.0631	2.7572	2.5154	3.1283
C11	2.3797	3.2253	2.3846	3.2244	2.5327	2.7834	3.4902	2.8094	1.5245	2.1515		1.1010	1.1014	1.5207	2.1604	2.1575
H12	3.3373	4.0740	2.5835	3.5002	2.7382	3.0787	3.7557	2.5609	2.1520	2.4974	1.1010		1.7739	2.1453	2.5099	3.0610
H13	2.6249	3.5015	2.6351	3.4861	2.7758	2.5727	3.7773	3.1668	2.1527	3.0631	1.1014	1.7739		2.1509	3.0693	2.4827
C14	2.9015	3.7925	1.4332	1.9581	3.8986	4.2157	4.7138	4.2118	2.5439	2.7572	1.5207	2.1453	2.1509		1.1082	1.1028
H15	3.2563	3.9862	2.1013	2.3827	4.1751	4.7369	4.8581	4.3804	2.7668	2.5154	2.1604	2.5099	3.0693	1.1082		1.7852
H16	2.5778	3.4621	2.1044	2.3033	4.2279	4.4406	4.9160	4.7791	2.8061	3.1283	2.1575	3.0610	2.4827	1.1028	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.151	O1	C9	H10	109.255
O1	C9	C11	106.741	H2	O1	C9	107.468
O3	C14	C11	107.618	O3	C14	H15	110.896
O3	C14	H16	111.496	H4	O3	C14	107.589
C5	C9	H10	108.854	C5	C9	C11	112.251
H6	C5	H7	108.231	H6	C5	H8	108.613
H6	C5	C9	110.296	H7	C5	H8	107.548
H7	C5	C9	110.911	H8	C5	C9	111.136
C9	C11	H12	109.037	C9	C11	H13	109.068
C9	C11	C14	113.314	H10	C9	C11	108.512
C11	C14	H15	109.520	C11	C14	H16	109.619
H12	C11	H13	107.305	H12	C11	C14	108.765
H13	C11	C14	109.177	H15	C14	H16	107.684

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

using model chemistry: PBEPBE/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	-0.319
2	H	0.187
3	O	-0.309
4	H	0.187
5	C	-0.277
6	H	0.097
7	H	0.077
8	H	0.084
9	C	0.091
10	H	0.039
11	C	-0.128
12	H	0.081
13	H	0.081
14	C	0.012
15	H	0.036
16	H	0.060

	x	y	z	Total
	1.072	0.717	1.317	1.843
CHELPG
AIM
ESP

	x	y	z
x	10.723	-0.244	0.047
y	-0.244	8.675	0.136
z	0.047	0.136	7.898

<r²>	225.479
(<r²>)^1/2	15.016

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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