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	hartrees
Energy at 0K	-308.783251
Energy at 298.15K	-308.794951
Nuclear repulsion energy	253.580166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3507	1.67
2	A	3635	3497	2.57
3	A	3135	3016	41.12
4	A	3114	2996	37.87
5	A	3111	2992	32.46
6	A	3080	2963	20.32
7	A	3060	2944	17.53
8	A	3040	2925	22.57
9	A	2997	2883	89.05
10	A	2983	2870	30.79
11	A	1569	1510	2.95
12	A	1542	1484	5.59
13	A	1538	1480	7.58
14	A	1529	1471	0.90
15	A	1466	1410	4.84
16	A	1455	1400	8.05
17	A	1441	1387	18.36
18	A	1398	1345	7.53
19	A	1359	1307	9.72
20	A	1340	1289	0.59
21	A	1299	1250	24.06
22	A	1256	1208	60.20
23	A	1214	1168	3.06
24	A	1169	1125	7.85
25	A	1126	1083	55.22
26	A	1096	1054	10.28
27	A	1048	1008	45.36
28	A	1011	973	26.79
29	A	993	955	33.88
30	A	954	918	21.84
31	A	852	820	13.60
32	A	817	786	21.53
33	A	502	483	21.89
34	A	477	459	6.99
35	A	396	381	10.63
36	A	335	323	12.59
37	A	311	299	166.82
38	A	276	265	134.74
39	A	246	237	0.10
40	A	183	176	5.12
41	A	115	110	10.10
42	A	94	91	8.36

Atom	x (Å)	y (Å)	z (Å)
O1	1.158	1.342	-0.264
H2	2.009	1.751	-0.006
O3	-2.691	-0.360	-0.166
H4	-3.473	0.218	-0.063
C5	2.218	-0.875	-0.058
H6	2.260	-0.973	-1.148
H7	3.168	-0.446	0.287
H8	2.127	-1.875	0.380
C9	1.037	0.011	0.344
H10	1.019	0.122	1.442
C11	-0.307	-0.543	-0.127
H12	-0.465	-1.532	0.320
H13	-0.283	-0.673	-1.215
C14	-1.483	0.353	0.239
H15	-1.494	0.546	1.324
H16	-1.393	1.316	-0.277

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9784	4.2098	4.7699	2.4661	2.7125	2.7460	3.4214	1.4688	2.1019	2.3910	3.3525	2.6540	2.8650	3.1916	2.5511
H2	0.9784		5.1545	5.6924	2.6345	2.9645	2.5010	3.6486	2.0236	2.3938	3.2613	4.1238	3.5483	3.7694	3.9353	3.4401
O3	4.2098	5.1545		0.9774	4.9376	5.0849	5.8773	5.0801	3.7811	4.0717	2.3920	2.5623	2.6458	1.4597	2.1148	2.1224
H4	4.7699	5.6924	0.9774		5.7953	5.9551	6.6834	5.9947	4.5333	4.7383	3.2573	3.5009	3.5069	2.0172	2.4395	2.3618
C5	2.4661	2.6345	4.9376	5.7953		1.0952	1.0976	1.0961	1.5300	2.1631	2.5475	2.7888	2.7632	3.9113	4.2076	4.2292
H6	2.7125	2.9645	5.0849	5.9551	1.0952		1.7778	1.7794	2.1656	3.0730	2.7955	3.1457	2.5614	4.2066	4.7440	4.3977
H7	2.7460	2.5010	5.8773	6.6834	1.0976	1.7778		1.7710	2.1801	2.5049	3.5004	3.7925	3.7704	4.7198	4.8774	4.9216
H8	3.4214	3.6486	5.0801	5.9947	1.0961	1.7794	1.7710		2.1784	2.5180	2.8202	2.6154	3.1298	4.2448	4.4561	4.7960
C9	1.4688	2.0236	3.7811	4.5333	1.5300	2.1656	2.1801	2.1784		1.1030	1.5275	2.1537	2.1544	2.5457	2.7658	2.8273
H10	2.1019	2.3938	4.0717	4.7383	2.1631	3.0730	2.5049	2.5180	1.1030		2.1581	2.4889	3.0632	2.7858	2.5506	3.1933
C11	2.3910	3.2613	2.3920	3.2573	2.5475	2.7955	3.5004	2.8202	1.5275	2.1581		1.0972	1.0963	1.5237	2.1675	2.1578
H12	3.3525	4.1238	2.5623	3.5009	2.7888	3.1457	3.7925	2.6154	2.1537	2.4889	1.0972		1.7686	2.1442	2.5262	3.0540
H13	2.6540	3.5483	2.6458	3.5069	2.7632	2.5614	3.7704	3.1298	2.1544	3.0632	1.0963	1.7686		2.1470	3.0656	2.4631
C14	2.8650	3.7694	1.4597	2.0172	3.9113	4.2066	4.7198	4.2448	2.5457	2.7858	1.5237	2.1442	2.1470		1.1018	1.0959
H15	3.1916	3.9353	2.1148	2.4395	4.2076	4.7440	4.8774	4.4561	2.7658	2.5506	2.1675	2.5262	3.0656	1.1018		1.7797
H16	2.5511	3.4401	2.1224	2.3618	4.2292	4.3977	4.9216	4.7960	2.8273	3.1933	2.1578	3.0540	2.4631	1.0959	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.626	O1	C9	H10	108.796
O1	C9	C11	105.858	H2	O1	C9	109.943
O3	C14	C11	106.581	O3	C14	H15	110.524
O3	C14	H16	111.497	H4	O3	C14	110.145
C5	C9	H10	109.406	C5	C9	C11	112.852
H6	C5	H7	108.336	H6	C5	H8	108.595
H6	C5	C9	110.061	H7	C5	H8	107.670
H7	C5	C9	111.063	H8	C5	C9	111.020
C9	C11	H12	109.174	C9	C11	H13	109.282
C9	C11	C14	113.094	H10	C9	C11	109.183
C11	C14	H15	110.256	C11	C14	H16	109.840
H12	C11	H13	107.464	H12	C11	C14	108.699
H13	C11	C14	108.972	H15	C14	H16	108.150

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

using model chemistry: B3LYP/6-31G

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	-0.615
2	H	0.353
3	O	-0.621
4	H	0.354
5	C	-0.412
6	H	0.153
7	H	0.123
8	H	0.139
9	C	0.095
10	H	0.117
11	C	-0.217
12	H	0.141
13	H	0.151
14	C	-0.027
15	H	0.112
16	H	0.154

	x	y	z	Total
	1.476	0.935	1.567	2.347
CHELPG
AIM
ESP

	x	y	z
x	8.798	0.023	0.165
y	0.023	7.161	0.011
z	0.165	0.011	6.296

<r²>	226.463
(<r²>)^1/2	15.049

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

using model chemistry: B3LYP/6-31G

States and conformations

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