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	hartrees
Energy at 0K	-308.888066
Energy at 298.15K	-308.899709
Nuclear repulsion energy	256.313658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3865	3717	28.54
2	A	3850	3702	20.62
3	A	3116	2996	30.75
4	A	3098	2979	32.24
5	A	3091	2972	25.81
6	A	3045	2928	31.30
7	A	3042	2925	13.27
8	A	3029	2913	19.64
9	A	2973	2859	79.89
10	A	2958	2844	32.23
11	A	1523	1464	2.69
12	A	1492	1435	4.97
13	A	1486	1429	5.28
14	A	1474	1418	2.50
15	A	1453	1397	8.80
16	A	1424	1370	18.50
17	A	1400	1346	13.89
18	A	1376	1323	4.07
19	A	1322	1271	26.99
20	A	1319	1268	2.63
21	A	1288	1239	31.76
22	A	1247	1199	50.56
23	A	1214	1168	3.45
24	A	1154	1110	24.96
25	A	1132	1088	45.67
26	A	1091	1049	13.76
27	A	1067	1026	94.95
28	A	1031	992	8.62
29	A	986	948	9.36
30	A	945	908	9.35
31	A	860	827	16.92
32	A	799	768	3.89
33	A	500	481	17.86
34	A	480	461	5.72
35	A	392	377	5.60
36	A	338	325	5.79
37	A	275	265	123.68
38	A	261	251	79.54
39	A	242	233	1.46
40	A	177	170	3.23
41	A	115	111	6.84
42	A	90	87	6.01

Atom	x (Å)	y (Å)	z (Å)
O1	1.172	1.323	-0.269
H2	2.018	1.686	0.005
O3	-2.668	-0.341	-0.176
H4	-3.417	0.237	-0.017
C5	2.190	-0.873	-0.039
H6	2.245	-1.004	-1.121
H7	3.138	-0.447	0.302
H8	2.084	-1.855	0.426
C9	1.026	0.034	0.325
H10	0.990	0.142	1.420
C11	-0.304	-0.525	-0.148
H12	-0.435	-1.529	0.263
H13	-0.285	-0.620	-1.237
C14	-1.490	0.325	0.257
H15	-1.496	0.455	1.348
H16	-1.405	1.317	-0.196

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9601	4.1867	4.7233	2.4308	2.7007	2.7055	3.3779	1.4265	2.0683	2.3680	3.3168	2.6151	2.8919	3.2384	2.5787
H2	0.9601		5.1092	5.6254	2.5649	2.9255	2.4272	3.5665	1.9535	2.3331	3.2097	4.0526	3.4882	3.7717	3.9582	3.4489
O3	4.1867	5.1092		0.9591	4.8897	5.0476	5.8270	5.0239	3.7471	4.0201	2.3720	2.5676	2.6235	1.4205	2.0815	2.0846
H4	4.7233	5.6254	0.9591		5.7164	5.9014	6.5986	5.9020	4.4611	4.6360	3.2081	3.4770	3.4691	1.9482	2.3671	2.2911
C5	2.4308	2.5649	4.8897	5.7164		1.0916	1.0934	1.0919	1.5198	2.1444	2.5206	2.7232	2.7621	3.8818	4.1561	4.2129
H6	2.7007	2.9255	5.0476	5.9014	1.0916		1.7699	1.7731	2.1577	3.0572	2.7702	3.0621	2.5623	4.1976	4.7141	4.4241
H7	2.7055	2.4272	5.8270	6.5986	1.0934	1.7699		1.7633	2.1661	2.4924	3.4719	3.7338	3.7574	4.6924	4.8352	4.8990
H8	3.3779	3.5665	5.0239	5.9020	1.0919	1.7731	1.7633		2.1671	2.4842	2.7927	2.5452	3.1473	4.1897	4.3586	4.7564
C9	1.4265	1.9535	3.7471	4.4611	1.5198	2.1577	2.1661	2.1671		1.1007	1.5180	2.1406	2.1420	2.5341	2.7539	2.7981
H10	2.0683	2.3331	4.0201	4.6360	2.1444	3.0572	2.4924	2.4842	1.1007		2.1391	2.4821	3.0441	2.7453	2.5059	3.1188
C11	2.3680	3.2097	2.3720	3.2081	2.5206	2.7702	3.4719	2.7927	1.5180	2.1391		1.0932	1.0935	1.5145	2.1494	2.1469
H12	3.3168	4.0526	2.5676	3.4770	2.7232	3.0621	3.7338	2.5452	2.1406	2.4821	1.0932		1.7607	2.1331	2.4977	3.0422
H13	2.6151	3.4882	2.6235	3.4691	2.7621	2.5623	3.7574	3.1473	2.1420	3.0441	1.0935	1.7607		2.1393	3.0507	2.4683
C14	2.8919	3.7717	1.4205	1.9482	3.8818	4.1976	4.6924	4.1897	2.5341	2.7453	1.5145	2.1331	2.1393		1.0995	1.0944
H15	3.2384	3.9582	2.0815	2.3671	4.1561	4.7141	4.8352	4.3586	2.7539	2.5059	2.1494	2.4977	3.0507	1.0995		1.7713
H16	2.5787	3.4489	2.0846	2.2911	4.2129	4.4241	4.8990	4.7564	2.7981	3.1188	2.1469	3.0422	2.4683	1.0944	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.144	O1	C9	H10	109.176
O1	C9	C11	107.027	H2	O1	C9	108.288
O3	C14	C11	107.795	O3	C14	H15	110.734
O3	C14	H16	111.311	H4	O3	C14	108.345
C5	C9	H10	108.784	C5	C9	C11	112.147
H6	C5	H7	108.194	H6	C5	H8	108.586
H6	C5	C9	110.357	H7	C5	H8	107.588
H7	C5	C9	110.921	H8	C5	C9	111.089
C9	C11	H12	109.042	C9	C11	H13	109.132
C9	C11	C14	113.370	H10	C9	C11	108.489
C11	C14	H15	109.606	C11	C14	H16	109.713
H12	C11	H13	107.257	H12	C11	C14	108.696
H13	C11	C14	109.164	H15	C14	H16	107.677

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

using model chemistry: B3PW91/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	-0.343
2	H	0.190
3	O	-0.331
4	H	0.188
5	C	-0.271
6	H	0.096
7	H	0.077
8	H	0.084
9	C	0.091
10	H	0.052
11	C	-0.146
12	H	0.088
13	H	0.089
14	C	0.032
15	H	0.038
16	H	0.065

	x	y	z	Total
	1.115	0.731	1.388	1.925
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	223.166
(<r²>)^1/2	14.939

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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