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	hartrees
Energy at 0K	-60.490291
Energy at 298.15K	-60.501887
Nuclear repulsion energy	145.248836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3663	3569	3.83
2	A	3656	3563	5.18
3	A	3089	3010	84.31
4	A	3077	2998	27.93
5	A	3063	2985	51.11
6	A	3047	2969	15.02
7	A	3013	2936	24.29
8	A	2982	2906	30.17
9	A	2961	2886	109.46
10	A	2949	2874	28.41
11	A	1538	1499	3.92
12	A	1515	1476	5.42
13	A	1512	1474	8.29
14	A	1501	1463	1.57
15	A	1445	1408	11.52
16	A	1429	1392	15.02
17	A	1415	1379	9.05
18	A	1372	1337	10.80
19	A	1330	1296	6.52
20	A	1314	1280	0.50
21	A	1271	1239	21.87
22	A	1229	1197	61.20
23	A	1194	1164	3.45
24	A	1148	1119	7.07
25	A	1109	1081	62.57
26	A	1077	1049	15.86
27	A	1037	1011	54.33
28	A	991	965	36.03
29	A	980	955	25.57
30	A	940	916	18.26
31	A	836	815	14.08
32	A	802	782	20.50
33	A	487	474	22.45
34	A	465	453	8.59
35	A	384	374	9.28
36	A	327	318	18.23
37	A	297	289	164.51
38	A	268	261	135.85
39	A	232	226	0.64
40	A	176	172	5.14
41	A	109	106	10.47
42	A	89	86	7.83

Atom	x (Å)	y (Å)	z (Å)
O1	1.165	1.356	-0.273
H2	2.036	1.749	-0.054
O3	-2.720	-0.377	-0.173
H4	-3.507	0.197	-0.068
C5	2.237	-0.878	-0.049
H6	2.286	-0.984	-1.140
H7	3.185	-0.441	0.299
H8	2.147	-1.877	0.397
C9	1.040	0.012	0.348
H10	1.021	0.137	1.446
C11	-0.312	-0.550	-0.132
H12	-0.465	-1.543	0.314
H13	-0.287	-0.675	-1.222
C14	-1.502	0.347	0.243
H15	-1.522	0.523	1.333
H16	-1.422	1.313	-0.272

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9803	4.2549	4.8182	2.4878	2.7353	2.7638	3.4453	1.4853	2.1118	2.4156	3.3774	2.6706	2.8976	3.2391	2.5878
H2	0.9803		5.2106	5.7564	2.6342	2.9510	2.4982	3.6560	2.0415	2.4239	3.2869	4.1506	3.5544	3.8169	4.0105	3.4926
O3	4.2549	5.2106		0.9798	4.9840	5.1344	5.9244	5.1250	3.8158	4.1084	2.4149	2.5855	2.6664	1.4767	2.1241	2.1326
H4	4.8182	5.7564	0.9798		5.8442	6.0087	6.7329	6.0409	4.5701	4.7750	3.2826	3.5259	3.5304	2.0353	2.4514	2.3735
C5	2.4878	2.6342	4.9840	5.8442		1.0972	1.1001	1.0986	1.5435	2.1775	2.5711	2.8064	2.7908	3.9450	4.2432	4.2711
H6	2.7353	2.9510	5.1344	6.0087	1.0972		1.7813	1.7834	2.1809	3.0886	2.8198	3.1613	2.5925	4.2459	4.7839	4.4476
H7	2.7638	2.4982	5.9244	6.7329	1.1001	1.7813		1.7751	2.1931	2.5165	3.5250	3.8129	3.7978	4.7529	4.9152	4.9632
H8	3.4453	3.6560	5.1250	6.0409	1.0986	1.7834	1.7751		2.1909	2.5349	2.8436	2.6344	3.1611	4.2759	4.4837	4.8341
C9	1.4853	2.0415	3.8158	4.5701	1.5435	2.1809	2.1931	2.1909		1.1052	1.5407	2.1647	2.1672	2.5657	2.7923	2.8529
H10	2.1118	2.4239	4.1084	4.7750	2.1775	3.0886	2.5165	2.5349	1.1052		2.1763	2.5122	3.0799	2.8023	2.5749	3.2097
C11	2.4156	3.2869	2.4149	3.2826	2.5711	2.8198	3.5250	2.8436	1.5407	2.1763		1.0991	1.0978	1.5367	2.1825	2.1740
H12	3.3774	4.1506	2.5855	3.5259	2.8064	3.1613	3.8129	2.6344	2.1647	2.5122	1.0991		1.7739	2.1568	2.5351	3.0691
H13	2.6706	3.5544	2.6664	3.5304	2.7908	2.5925	3.7978	3.1611	2.1672	3.0799	1.0978	1.7739		2.1601	3.0804	2.4788
C14	2.8976	3.8169	1.4767	2.0353	3.9450	4.2459	4.7529	4.2759	2.5657	2.8023	1.5367	2.1568	2.1601		1.1039	1.0978
H15	3.2391	4.0105	2.1241	2.4514	4.2432	4.7839	4.9152	4.4837	2.7923	2.5749	2.1825	2.5351	3.0804	1.1039		1.7908
H16	2.5878	3.4926	2.1326	2.3735	4.2711	4.4476	4.9632	4.8341	2.8529	3.2097	2.1740	3.0691	2.4788	1.0978	1.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.435	O1	C9	H10	108.329
O1	C9	C11	105.920	H2	O1	C9	110.103
O3	C14	C11	106.511	O3	C14	H15	109.955
O3	C14	H16	111.000	H4	O3	C14	110.251
C5	C9	H10	109.481	C5	C9	C11	112.949
H6	C5	H7	108.321	H6	C5	H8	108.622
H6	C5	C9	110.211	H7	C5	H8	107.677
H7	C5	C9	111.001	H8	C5	C9	110.915
C9	C11	H12	109.028	C9	C11	H13	109.299
C9	C11	C14	112.966	H10	C9	C11	109.584
C11	C14	H15	110.413	C11	C14	H16	110.103
H12	C11	H13	107.699	H12	C11	C14	108.690
H13	C11	C14	109.023	H15	C14	H16	108.849

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

using model chemistry: B3LYP/CEP-121G

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	-0.497
2	H	0.329
3	O	-0.476
4	H	0.333
5	C	-0.522
6	H	0.163
7	H	0.138
8	H	0.147
9	C	0.117
10	H	0.108
11	C	-0.204
12	H	0.137
13	H	0.143
14	C	-0.182
15	H	0.110
16	H	0.157

	x	y	z	Total
	1.558	0.856	1.657	2.430
CHELPG
AIM
ESP

	x	y	z
x	9.729	-0.060	0.132
y	-0.060	8.004	0.033
z	0.132	0.033	7.189

<r²>	189.273
(<r²>)^1/2	13.758

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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