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	hartrees
Energy at 0K	-308.907954
Energy at 298.15K	-308.919776
HF Energy	-308.907954
Nuclear repulsion energy	256.680758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3919	3747	31.90
2	A	3906	3734	23.83
3	A	3133	2995	32.49
4	A	3116	2979	33.25
5	A	3111	2974	27.82
6	A	3064	2929	30.42
7	A	3061	2926	14.38
8	A	3045	2911	19.85
9	A	2997	2865	81.08
10	A	2985	2853	31.41
11	A	1549	1481	2.40
12	A	1512	1445	5.43
13	A	1500	1434	4.32
14	A	1496	1430	3.24
15	A	1467	1402	11.85
16	A	1440	1377	14.18
17	A	1424	1361	16.73
18	A	1398	1336	5.16
19	A	1339	1280	18.00
20	A	1328	1270	12.51
21	A	1302	1245	36.96
22	A	1259	1204	51.92
23	A	1230	1176	3.56
24	A	1175	1123	27.76
25	A	1149	1099	43.95
26	A	1107	1058	24.47
27	A	1083	1035	81.28
28	A	1042	996	10.81
29	A	1004	959	7.99
30	A	963	920	9.09
31	A	874	835	16.01
32	A	823	787	4.62
33	A	514	491	17.21
34	A	492	470	6.60
35	A	405	388	5.80
36	A	346	330	3.95
37	A	290	277	102.57
38	A	265	253	15.38
39	A	248	237	89.62
40	A	185	177	3.23
41	A	135	129	15.42
42	A	102	98	2.31

Atom	x (Å)	y (Å)	z (Å)
O1	1.178	1.320	-0.265
H2	2.012	1.690	0.029
O3	-2.673	-0.345	-0.161
H4	-3.419	0.233	-0.004
C5	2.193	-0.872	-0.039
H6	2.248	-0.994	-1.122
H7	3.137	-0.449	0.307
H8	2.080	-1.855	0.419
C9	1.026	0.030	0.326
H10	0.990	0.142	1.418
C11	-0.305	-0.529	-0.148
H12	-0.449	-1.521	0.285
H13	-0.279	-0.647	-1.233
C14	-1.490	0.336	0.235
H15	-1.490	0.504	1.319
H16	-1.413	1.308	-0.255

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9580	4.1969	4.7317	2.4259	2.6893	2.7004	3.3706	1.4268	2.0628	2.3734	3.3198	2.6325	2.8878	3.2086	2.5915
H2	0.9580		5.1110	5.6233	2.5695	2.9298	2.4326	3.5671	1.9533	2.3175	3.2130	4.0535	3.5074	3.7603	3.9159	3.4578
O3	4.1969	5.1110		0.9570	4.8955	5.0554	5.8299	5.0204	3.7494	4.0183	2.3750	2.5549	2.6402	1.4208	2.0764	2.0805
H4	4.7317	5.6233	0.9570		5.7199	5.9053	6.5993	5.8973	4.4620	4.6339	3.2095	3.4616	3.4852	1.9467	2.3551	2.2901
C5	2.4259	2.5695	4.8955	5.7199		1.0903	1.0920	1.0904	1.5196	2.1441	2.5234	2.7393	2.7543	3.8854	4.1597	4.2192
H6	2.6893	2.9298	5.0554	5.9053	1.0903		1.7694	1.7728	2.1535	3.0528	2.7714	3.0868	2.5533	4.1928	4.7090	4.4107
H7	2.7004	2.4326	5.8299	6.5993	1.0920	1.7694		1.7633	2.1651	2.4882	3.4732	3.7432	3.7531	4.6939	4.8315	4.9100
H8	3.3706	3.5671	5.0204	5.8973	1.0904	1.7728	1.7633		2.1618	2.4842	2.7868	2.5542	3.1233	4.1924	4.3727	4.7603
C9	1.4268	1.9533	3.7494	4.4620	1.5196	2.1535	2.1651	2.1618		1.0982	1.5194	2.1407	2.1430	2.5360	2.7461	2.8141
H10	2.0628	2.3175	4.0183	4.6339	2.1441	3.0528	2.4882	2.4842	1.0982		2.1399	2.4735	3.0433	2.7547	2.5085	3.1521
C11	2.3734	3.2130	2.3750	3.2095	2.5234	2.7714	3.4732	2.7868	1.5194	2.1399		1.0917	1.0920	1.5161	2.1507	2.1484
H12	3.3198	4.0535	2.5549	3.4616	2.7393	3.0868	3.7432	2.5542	2.1407	2.4735	1.0917		1.7603	2.1290	2.5010	3.0373
H13	2.6325	3.5074	2.6402	3.4852	2.7543	2.5533	3.7531	3.1233	2.1430	3.0433	1.0920	1.7603		2.1417	3.0508	2.4626
C14	2.8878	3.7603	1.4208	1.9467	3.8854	4.1928	4.6939	4.1924	2.5360	2.7547	1.5161	2.1290	2.1417		1.0975	1.0919
H15	3.2086	3.9159	2.0764	2.3551	4.1597	4.7090	4.8315	4.3727	2.7461	2.5085	2.1507	2.5010	3.0508	1.0975		1.7695
H16	2.5915	3.4578	2.0805	2.2901	4.2192	4.4107	4.9100	4.7603	2.8141	3.1521	2.1484	3.0373	2.4626	1.0919	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.804	O1	C9	H10	108.869
O1	C9	C11	107.295	H2	O1	C9	108.380
O3	C14	C11	107.892	O3	C14	H15	110.427
O3	C14	H16	111.116	H4	O3	C14	108.329
C5	C9	H10	108.918	C5	C9	C11	112.270
H6	C5	H7	108.355	H6	C5	H8	108.771
H6	C5	C9	110.114	H7	C5	H8	107.803
H7	C5	C9	110.942	H8	C5	C9	110.774
C9	C11	H12	109.039	C9	C11	H13	109.202
C9	C11	C14	113.324	H10	C9	C11	108.605
C11	C14	H15	109.709	C11	C14	H16	109.853
H12	C11	H13	107.435	H12	C11	C14	108.351
H13	C11	C14	109.320	H15	C14	H16	107.843

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

using model chemistry: wB97X-D/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	-0.337
2	H	0.185
3	O	-0.326
4	H	0.184
5	C	-0.278
6	H	0.097
7	H	0.081
8	H	0.085
9	C	0.076
10	H	0.067
11	C	-0.163
12	H	0.096
13	H	0.098
14	C	0.027
15	H	0.041
16	H	0.067

	x	y	z	Total
	1.138	0.762	1.406	1.963
CHELPG
AIM
ESP

	x	y	z
x	9.891	-0.182	0.046
y	-0.182	8.170	0.116
z	0.046	0.116	7.505

<r²>	222.527
(<r²>)^1/2	14.917

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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