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	hartrees
Energy at 0K	-305.299036
Energy at 298.15K	-305.311077
Nuclear repulsion energy	255.961301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3495	8.33
2	A	3868	3491	8.54
3	A	3291	2971	67.92
4	A	3278	2958	6.41
5	A	3266	2948	10.63
6	A	3252	2936	33.60
7	A	3235	2920	10.49
8	A	3195	2884	25.83
9	A	3180	2870	101.50
10	A	3173	2864	4.61
11	A	1711	1544	3.17
12	A	1670	1507	4.85
13	A	1664	1502	6.45
14	A	1647	1487	2.86
15	A	1587	1432	3.62
16	A	1572	1419	8.07
17	A	1552	1401	21.91
18	A	1515	1368	9.92
19	A	1470	1327	10.70
20	A	1458	1316	3.25
21	A	1406	1269	32.87
22	A	1347	1216	91.18
23	A	1317	1189	13.60
24	A	1255	1133	16.95
25	A	1221	1102	52.38
26	A	1158	1045	6.05
27	A	1115	1007	84.94
28	A	1078	973	5.89
29	A	1074	970	22.02
30	A	1016	917	10.98
31	A	911	822	9.51
32	A	883	797	14.76
33	A	524	473	25.85
34	A	494	446	2.19
35	A	414	374	14.70
36	A	354	320	3.10
37	A	326	295	185.51
38	A	285	258	144.46
39	A	259	234	0.52
40	A	196	177	6.86
41	A	131	118	7.26
42	A	104	94	10.09

Atom	x (Å)	y (Å)	z (Å)
O1	1.101	1.326	-0.264
H2	1.913	1.785	-0.010
O3	-2.659	-0.356	-0.173
H4	-3.435	0.215	-0.097
C5	2.224	-0.842	-0.077
H6	2.243	-0.909	-1.157
H7	3.159	-0.404	0.259
H8	2.149	-1.839	0.339
C9	1.033	0.017	0.355
H10	1.031	0.121	1.437
C11	-0.297	-0.574	-0.096
H12	-0.459	-1.532	0.384
H13	-0.276	-0.727	-1.167
C14	-1.465	0.347	0.236
H15	-1.485	0.557	1.301
H16	-1.343	1.279	-0.297

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9662	4.1207	4.6731	2.4482	2.6636	2.7390	3.3881	1.4495	2.0855	2.3654	3.3198	2.6320	2.7916	3.1193	2.4449
H2	0.9662		5.0512	5.5740	2.6454	2.9458	2.5330	3.6482	2.0077	2.3743	3.2337	4.0963	3.5268	3.6792	3.8435	3.3074
O3	4.1207	5.0512		0.9657	4.9082	5.0308	5.8349	5.0577	3.7487	4.0548	2.3736	2.5562	2.6090	1.4451	2.0948	2.1024
H4	4.6731	5.5740	0.9657		5.7562	5.8843	6.6325	5.9650	4.4948	4.7229	3.2353	3.4835	3.4657	2.0021	2.4237	2.3553
C5	2.4482	2.6454	4.9082	5.7562		1.0829	1.0859	1.0834	1.5305	2.1540	2.5350	2.8081	2.7296	3.8879	4.1961	4.1551
H6	2.6636	2.9458	5.0308	5.8843	1.0829		1.7602	1.7649	2.1471	3.0428	2.7733	3.1725	2.5256	4.1552	4.7000	4.2877
H7	2.7390	2.5330	5.8349	6.6325	1.0859	1.7602		1.7570	2.1699	2.4885	3.4787	3.7921	3.7334	4.6848	4.8557	4.8384
H8	3.3881	3.6482	5.0577	5.9650	1.0834	1.7649	1.7570		2.1660	2.5092	2.7876	2.6261	3.0635	4.2245	4.4572	4.7240
C9	1.4495	2.0077	3.7487	4.4948	1.5305	2.1471	2.1699	2.1660		1.0864	1.5242	2.1510	2.1414	2.5223	2.7432	2.7678
H10	2.0855	2.3743	4.0548	4.7229	2.1540	3.0428	2.4885	2.5092	1.0864		2.1444	2.4624	3.0348	2.7793	2.5570	3.1593
C11	2.3654	3.2337	2.3736	3.2353	2.5350	2.7733	3.4787	2.7876	1.5242	2.1444		1.0829	1.0823	1.5239	2.1548	2.1372
H12	3.3198	4.0963	2.5562	3.4835	2.8081	3.1725	3.7921	2.6261	2.1510	2.4624	1.0829		1.7567	2.1361	2.5013	3.0235
H13	2.6320	3.5268	2.6090	3.4657	2.7296	2.5256	3.7334	3.0635	2.1414	3.0348	1.0823	1.7567		2.1296	3.0339	2.4329
C14	2.7916	3.6792	1.4451	2.0021	3.8879	4.1552	4.6848	4.2245	2.5223	2.7793	1.5239	2.1361	2.1296		1.0866	1.0799
H15	3.1193	3.8435	2.0948	2.4237	4.1961	4.7000	4.8557	4.4572	2.7432	2.5570	2.1548	2.5013	3.0339	1.0866		1.7594
H16	2.4449	3.3074	2.1024	2.3553	4.1551	4.2877	4.8384	4.7240	2.7678	3.1593	2.1372	3.0235	2.4329	1.0799	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.455	O1	C9	H10	109.822
O1	C9	C11	105.372	H2	O1	C9	110.838
O3	C14	C11	106.129	O3	C14	H15	110.879
O3	C14	H16	111.928	H4	O3	C14	110.723
C5	C9	H10	109.624	C5	C9	C11	112.175
H6	C5	H7	108.510	H6	C5	H8	109.122
H6	C5	C9	109.287	H7	C5	H8	108.189
H7	C5	C9	110.920	H8	C5	C9	110.762
C9	C11	H12	110.036	C9	C11	H13	109.317
C9	C11	C14	111.684	H10	C9	C11	109.305
C11	C14	H15	110.136	C11	C14	H16	109.137
H12	C11	H13	108.457	H12	C11	C14	108.872
H13	C11	C14	108.404	H15	C14	H16	108.604

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

using model chemistry: HF/3-21G*

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	CHELPG
1	O	-0.684	-0.766
2	H	0.374	0.441
3	O	-0.688	-0.765
4	H	0.372	0.436
5	C	-0.600	-0.412
6	H	0.223	0.117
7	H	0.192	0.099
8	H	0.205	0.089
9	C	0.055	0.480
10	H	0.194	-0.034
11	C	-0.426	-0.201
12	H	0.221	0.059
13	H	0.237	0.094
14	C	-0.067	0.436
15	H	0.173	-0.055
16	H	0.220	-0.018

	x	y	z	Total
	1.547	1.117	1.609	2.497
CHELPG	1.554	1.108	1.588	2.483
AIM
ESP

	x	y	z
x	7.801	0.034	0.129
y	0.034	6.387	0.004
z	0.129	0.004	5.710

<r²>	222.261
(<r²>)^1/2	14.908

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

using model chemistry: HF/3-21G*

States and conformations

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