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	hartrees
Energy at 0K	-303.123138
Energy at 298.15K	-303.134889
Nuclear repulsion energy	253.342368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4228	3452	28.09
2	A	4227	3451	28.08
3	A	3760	3070	0.61
4	A	3748	3060	1.49
5	A	3737	3051	1.42
6	A	3659	2988	9.85
7	A	3618	2954	1.14
8	A	3572	2916	14.13
9	A	3567	2913	1.64
10	A	3545	2894	7.77
11	A	1844	1506	1.38
12	A	1835	1499	1.34
13	A	1829	1494	1.27
14	A	1817	1483	1.62
15	A	1788	1460	16.45
16	A	1761	1438	6.19
17	A	1730	1412	1.81
18	A	1661	1356	7.99
19	A	1618	1321	29.58
20	A	1573	1284	7.82
21	A	1531	1250	3.09
22	A	1496	1222	33.88
23	A	1402	1144	3.31
24	A	1386	1132	22.01
25	A	1339	1093	6.28
26	A	1315	1073	6.10
27	A	1281	1046	12.16
28	A	1209	987	2.35
29	A	1161	948	0.33
30	A	1133	925	2.19
31	A	1011	826	2.34
32	A	918	749	0.64
33	A	536	438	9.02
34	A	525	428	3.30
35	A	421	344	6.49
36	A	366	299	91.97
37	A	360	294	7.81
38	A	347	283	57.83
39	A	228	186	0.14
40	A	192	157	2.27
41	A	105	86	4.63
42	A	91	74	4.13

Atom	x (Å)	y (Å)	z (Å)
O1	1.155	1.345	-0.286
H2	2.014	1.701	0.055
O3	-2.704	-0.336	-0.199
H4	-3.429	0.286	0.064
C5	2.237	-0.867	-0.043
H6	2.290	-1.005	-1.118
H7	3.173	-0.430	0.295
H8	2.126	-1.839	0.428
C9	1.043	0.050	0.328
H10	1.017	0.153	1.422
C11	-0.301	-0.565	-0.139
H12	-0.412	-1.556	0.295
H13	-0.290	-0.674	-1.221
C14	-1.509	0.308	0.267
H15	-1.524	0.428	1.358
H16	-1.394	1.307	-0.171

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9907	4.2106	4.7177	2.4745	2.7389	2.7495	3.4039	1.4375	2.0878	2.4061	3.3482	2.6526	2.9117	3.2745	2.5521
H2	0.9907		5.1459	5.6241	2.5797	2.9622	2.4376	3.5612	1.9349	2.2939	3.2454	4.0689	3.5463	3.7945	3.9799	3.4385
O3	4.2106	5.1459		0.9910	4.9726	5.1221	5.8989	5.0969	3.8042	4.0884	2.4150	2.6428	2.6437	1.4358	2.0978	2.1018
H4	4.7177	5.6241	0.9910		5.7836	5.9810	6.6448	5.9584	4.4863	4.6507	3.2482	3.5422	3.5254	1.9307	2.3072	2.2884
C5	2.4745	2.5797	4.9726	5.7836		1.0855	1.0865	1.0853	1.5506	2.1623	2.5580	2.7588	2.7949	3.9388	4.2176	4.2344
H6	2.7389	2.9622	5.1221	5.9810	1.0855		1.7627	1.7639	2.1814	3.0683	2.8046	3.0992	2.6029	4.2518	4.7678	4.4515
H7	2.7495	2.4376	5.8989	6.6448	1.0865	1.7627		1.7605	2.1834	2.5018	3.5036	3.7583	3.7878	4.7401	4.8918	4.9084
H8	3.4039	3.5612	5.0969	5.9584	1.0853	1.7639	1.7605		2.1791	2.4868	2.7984	2.5573	3.1476	4.2246	4.3959	4.7583
C9	1.4375	1.9349	3.8042	4.4863	1.5506	2.1814	2.1834	2.1791		1.0993	1.5501	2.1679	2.1679	2.5662	2.7920	2.7874
H10	2.0878	2.2939	4.0884	4.6507	2.1623	3.0683	2.5018	2.4868	1.0993		2.1652	2.4967	3.0620	2.7819	2.5567	3.1116
C11	2.4061	3.2454	2.4150	3.2482	2.5580	2.8046	3.5036	2.7984	1.5501	2.1652		1.0876	1.0876	1.5451	2.1731	2.1680
H12	3.3482	4.0689	2.6428	3.5422	2.7588	3.0992	3.7583	2.5573	2.1679	2.4967	1.0876		1.7583	2.1632	2.5103	3.0622
H13	2.6526	3.5463	2.6437	3.5254	2.7949	2.6029	3.7878	3.1476	2.1679	3.0620	1.0876	1.7583		2.1602	3.0641	2.4993
C14	2.9117	3.7945	1.4358	1.9307	3.9388	4.2518	4.7401	4.2246	2.5662	2.7819	1.5451	2.1632	2.1602		1.0974	1.0963
H15	3.2745	3.9799	2.0978	2.3072	4.2176	4.7678	4.8918	4.3959	2.7920	2.5567	2.1731	2.5103	3.0641	1.0974		1.7681
H16	2.5521	3.4385	2.1018	2.2884	4.2344	4.4515	4.9084	4.7583	2.7874	3.1116	2.1680	3.0622	2.4993	1.0963	1.7681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.760	O1	C9	H10	110.055
O1	C9	C11	107.226	H2	O1	C9	104.143
O3	C14	C11	108.169	O3	C14	H15	111.110
O3	C14	H16	111.506	H4	O3	C14	103.913
C5	C9	H10	108.163	C5	C9	C11	111.174
H6	C5	H7	108.491	H6	C5	H8	108.699
H6	C5	C9	110.447	H7	C5	H8	108.315
H7	C5	C9	110.546	H8	C5	C9	110.280
C9	C11	H12	109.290	C9	C11	H13	109.286
C9	C11	C14	112.006	H10	C9	C11	108.417
C11	C14	H15	109.474	C11	C14	H16	109.144
H12	C11	H13	107.859	H12	C11	C14	109.274
H13	C11	C14	109.033	H15	C14	H16	107.412

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

using model chemistry: HF/STO-3G

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	-0.295
2	H	0.169
3	O	-0.289
4	H	0.171
5	C	-0.193
6	H	0.066
7	H	0.055
8	H	0.064
9	C	0.082
10	H	0.041
11	C	-0.107
12	H	0.061
13	H	0.067
14	C	0.007
15	H	0.043
16	H	0.059

	x	y	z	Total
	1.091	0.593	1.513	1.957
CHELPG
AIM
ESP

	x	y	z
x	4.943	0.128	0.082
y	0.128	3.831	0.030
z	0.082	0.030	3.204

<r²>	226.602
(<r²>)^1/2	15.053

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

using model chemistry: HF/STO-3G

States and conformations

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