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	hartrees
Energy at 0K	-308.892577
Energy at 298.15K	-308.904285
Nuclear repulsion energy	255.157181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3787	3673	20.19
2	A	3776	3662	15.63
3	A	3112	3018	32.64
4	A	3091	2998	35.53
5	A	3083	2990	31.25
6	A	3036	2945	25.60
7	A	3026	2935	29.82
8	A	3022	2931	21.20
9	A	2950	2861	116.29
10	A	2938	2850	21.17
11	A	1504	1459	2.93
12	A	1474	1430	6.65
13	A	1464	1420	4.34
14	A	1460	1416	1.39
15	A	1449	1406	9.73
16	A	1419	1376	16.48
17	A	1392	1350	10.25
18	A	1367	1326	5.06
19	A	1318	1279	30.57
20	A	1308	1269	3.81
21	A	1285	1247	33.72
22	A	1245	1208	52.47
23	A	1202	1166	3.18
24	A	1148	1113	26.01
25	A	1128	1095	43.48
26	A	1090	1057	10.06
27	A	1066	1034	91.86
28	A	1030	999	7.87
29	A	982	952	7.63
30	A	942	914	8.74
31	A	859	833	15.55
32	A	806	782	4.65
33	A	503	488	16.44
34	A	479	465	6.50
35	A	394	382	6.44
36	A	339	329	7.36
37	A	303	294	108.59
38	A	273	265	89.17
39	A	251	243	0.27
40	A	180	175	3.25
41	A	118	114	5.83
42	A	95	92	6.45

Atom	x (Å)	y (Å)	z (Å)
O1	1.152	1.326	-0.273
H2	1.992	1.710	0.019
O3	-2.672	-0.348	-0.182
H4	-3.425	0.237	-0.018
C5	2.212	-0.862	-0.050
H6	2.264	-0.982	-1.144
H7	3.165	-0.422	0.292
H8	2.123	-1.860	0.410
C9	1.033	0.033	0.331
H10	1.010	0.139	1.437
C11	-0.305	-0.540	-0.127
H12	-0.443	-1.542	0.315
H13	-0.289	-0.668	-1.224
C14	-1.496	0.329	0.250
H15	-1.506	0.490	1.350
H16	-1.392	1.321	-0.227

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9680	4.1759	4.7120	2.4408	2.7054	2.7246	3.3993	1.4322	2.0863	2.3723	3.3339	2.6375	2.8779	3.2244	2.5444
H2	0.9680		5.1018	5.6135	2.5818	2.9447	2.4483	3.5931	1.9568	2.3328	3.2185	4.0730	3.5212	3.7584	3.9358	3.4146
O3	4.1759	5.1018		0.9671	4.9127	5.0686	5.8566	5.0623	3.7598	4.0516	2.3759	2.5769	2.6203	1.4240	2.0994	2.1040
H4	4.7120	5.6135	0.9671		5.7428	5.9256	6.6297	5.9460	4.4762	4.6684	3.2173	3.4879	3.4789	1.9495	2.3701	2.3136
C5	2.4408	2.5818	4.9127	5.7428		1.1020	1.1037	1.1023	1.5279	2.1583	2.5382	2.7647	2.7697	3.9059	4.1959	4.2165
H6	2.7054	2.9447	5.0686	5.9256	1.1020		1.7854	1.7903	2.1723	3.0809	2.7974	3.1253	2.5735	4.2186	4.7532	4.4163
H7	2.7246	2.4483	5.8566	6.6297	1.1037	1.7854		1.7794	2.1800	2.5040	3.4967	3.7776	3.7799	4.7210	4.8748	4.9057
H8	3.3993	3.5931	5.0623	5.9460	1.1023	1.7903	1.7794		2.1852	2.5080	2.8146	2.5872	3.1477	4.2322	4.4239	4.7823
C9	1.4322	1.9568	3.7598	4.4762	1.5279	2.1723	2.1800	2.1852		1.1118	1.5257	2.1583	2.1576	2.5476	2.7735	2.8015
H10	2.0863	2.3328	4.0516	4.6684	2.1583	3.0809	2.5040	2.5080	1.1118		2.1535	2.4895	3.0691	2.7793	2.5414	3.1514
C11	2.3723	3.2185	2.3759	3.2173	2.5382	2.7974	3.4967	2.8146	1.5257	2.1535		1.1033	1.1039	1.5222	2.1645	2.1575
H12	3.3339	4.0730	2.5769	3.4879	2.7647	3.1253	3.7776	2.5872	2.1583	2.4895	1.1033		1.7761	2.1477	2.5158	3.0638
H13	2.6375	3.5212	2.6203	3.4789	2.7697	2.5735	3.7799	3.1477	2.1576	3.0691	1.1039	1.7761		2.1496	3.0726	2.4823
C14	2.8779	3.7584	1.4240	1.9495	3.9059	4.2186	4.7210	4.2322	2.5476	2.7793	1.5222	2.1477	2.1496		1.1112	1.1055
H15	3.2244	3.9358	2.0994	2.3701	4.1959	4.7532	4.8748	4.4239	2.7735	2.5414	2.1645	2.5158	3.0726	1.1112		1.7853
H16	2.5444	3.4146	2.1040	2.3136	4.2165	4.4163	4.9057	4.7823	2.8015	3.1514	2.1575	3.0638	2.4823	1.1055	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.052	O1	C9	H10	109.551
O1	C9	C11	106.602	H2	O1	C9	107.654
O3	C14	C11	107.445	O3	C14	H15	111.208
O3	C14	H16	111.948	H4	O3	C14	107.699
C5	C9	H10	108.674	C5	C9	C11	112.445
H6	C5	H7	108.078	H6	C5	H8	108.613
H6	C5	C9	110.333	H7	C5	H8	107.533
H7	C5	C9	110.837	H8	C5	C9	111.332
C9	C11	H12	109.306	C9	C11	H13	109.221
C9	C11	C14	113.408	H10	C9	C11	108.453
C11	C14	H15	109.570	C11	C14	H16	109.357
H12	C11	H13	107.160	H12	C11	C14	108.720
H13	C11	C14	108.836	H15	C14	H16	107.298

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.262
2	H	0.134
3	O	-0.270
4	H	0.135
5	C	0.028
6	H	0.024
7	H	0.001
8	H	0.016
9	C	0.024
10	H	-0.017
11	C	0.025
12	H	0.007
13	H	0.013
14	C	0.139
15	H	-0.010
16	H	0.013

	x	y	z	Total
	1.023	0.844	1.328	1.877
CHELPG
AIM
ESP

	x	y	z
x	9.387	-0.168	0.065
y	-0.168	7.626	0.111
z	0.065	0.111	6.954

<r²>	224.419
(<r²>)^1/2	14.981

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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