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	hartrees
Energy at 0K	-306.934626
Energy at 298.15K	-306.946605
Nuclear repulsion energy	255.079879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4066	3661	26.34
2	A	4057	3653	22.77
3	A	3309	2979	132.92
4	A	3297	2969	15.40
5	A	3283	2956	5.55
6	A	3271	2946	64.12
7	A	3235	2913	26.96
8	A	3212	2892	125.57
9	A	3202	2883	17.16
10	A	3190	2873	45.36
11	A	1677	1510	4.17
12	A	1646	1482	7.43
13	A	1642	1478	9.22
14	A	1635	1472	1.53
15	A	1591	1433	16.68
16	A	1567	1411	15.89
17	A	1558	1403	6.27
18	A	1511	1361	11.42
19	A	1463	1318	8.88
20	A	1440	1297	0.62
21	A	1390	1251	23.23
22	A	1332	1200	100.69
23	A	1312	1181	13.97
24	A	1264	1138	18.00
25	A	1227	1105	76.22
26	A	1165	1049	24.79
27	A	1145	1031	101.48
28	A	1090	982	26.22
29	A	1078	971	17.49
30	A	1033	930	12.77
31	A	914	823	18.69
32	A	884	796	19.91
33	A	532	479	26.82
34	A	509	458	7.03
35	A	420	378	10.38
36	A	354	319	6.27
37	A	308	277	243.76
38	A	276	248	171.09
39	A	249	224	0.84
40	A	193	174	6.30
41	A	121	109	10.59
42	A	98	88	11.29

Atom	x (Å)	y (Å)	z (Å)
O1	1.162	1.333	-0.250
H2	1.990	1.763	-0.056
O3	-2.681	-0.354	-0.151
H4	-3.475	0.168	-0.082
C5	2.212	-0.875	-0.054
H6	2.263	-0.975	-1.132
H7	3.153	-0.458	0.294
H8	2.108	-1.864	0.379
C9	1.032	0.015	0.342
H10	1.014	0.127	1.424
C11	-0.306	-0.541	-0.135
H12	-0.467	-1.517	0.309
H13	-0.280	-0.669	-1.210
C14	-1.481	0.357	0.227
H15	-1.496	0.557	1.295
H16	-1.412	1.298	-0.300

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9530	4.1984	4.7841	2.4532	2.7044	2.7325	3.3927	1.4506	2.0686	2.3832	3.3297	2.6475	2.8577	3.1710	2.5754
H2	0.9530		5.1295	5.6932	2.6480	2.9541	2.5316	3.6550	2.0326	2.4131	3.2537	4.1144	3.5213	3.7559	3.9287	3.4430
O3	4.1984	5.1295		0.9525	4.9215	5.0778	5.8513	5.0489	3.7640	4.0444	2.3824	2.5427	2.6429	1.4452	2.0796	2.0882
H4	4.7841	5.6932	0.9525		5.7817	5.9432	6.6674	5.9586	4.5296	4.7342	3.2476	3.4697	3.4896	2.0267	2.4422	2.3617
C5	2.4532	2.6480	4.9215	5.7817		1.0834	1.0863	1.0842	1.5304	2.1503	2.5413	2.7781	2.7547	3.9030	4.1976	4.2332
H6	2.7044	2.9541	5.0778	5.9432	1.0834		1.7586	1.7600	2.1601	3.0499	2.7890	3.1331	2.5620	4.1989	4.7287	4.4001
H7	2.7325	2.5316	5.8513	6.6674	1.0863	1.7586		1.7534	2.1729	2.4885	3.4858	3.7708	3.7535	4.7048	4.8620	4.9270
H8	3.3927	3.6550	5.0489	5.9586	1.0842	1.7600	1.7534		2.1655	2.4999	2.8000	2.5987	3.1071	4.2227	4.4368	4.7801
C9	1.4506	2.0326	3.7640	4.5296	1.5304	2.1601	2.1729	2.1655		1.0872	1.5256	2.1437	2.1445	2.5388	2.7556	2.8345
H10	2.0686	2.4131	4.0444	4.7342	2.1503	3.0499	2.4885	2.4999	1.0872		2.1480	2.4768	3.0397	2.7757	2.5492	3.1980
C11	2.3832	3.2537	2.3824	3.2476	2.5413	2.7890	3.4858	2.8000	1.5256	2.1480		1.0840	1.0829	1.5221	2.1600	2.1522
H12	3.3297	4.1144	2.5427	3.4697	2.7781	3.1331	3.7708	2.5987	2.1437	2.4768	1.0840		1.7489	2.1318	2.5165	3.0310
H13	2.6475	3.5213	2.6429	3.4896	2.7547	2.5620	3.7535	3.1071	2.1445	3.0397	1.0829	1.7489		2.1350	3.0422	2.4450
C14	2.8577	3.7559	1.4452	2.0267	3.9030	4.1989	4.7048	4.2227	2.5388	2.7757	1.5221	2.1318	2.1350		1.0865	1.0810
H15	3.1710	3.9287	2.0796	2.4422	4.1976	4.7287	4.8620	4.4368	2.7556	2.5492	2.1600	2.5165	3.0422	1.0865		1.7607
H16	2.5754	3.4430	2.0882	2.3617	4.2332	4.4001	4.9270	4.7801	2.8345	3.1980	2.1522	3.0310	2.4450	1.0810	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	110.734	O1	C9	H10	108.347
O1	C9	C11	106.378	H2	O1	C9	113.878
O3	C14	C11	106.787	O3	C14	H15	109.640
O3	C14	H16	110.682	H4	O3	C14	113.817
C5	C9	H10	109.299	C5	C9	C11	112.520
H6	C5	H7	108.294	H6	C5	H8	108.572
H6	C5	C9	110.290	H7	C5	H8	107.769
H7	C5	C9	111.147	H8	C5	C9	110.675
C9	C11	H12	109.299	C9	C11	H13	109.428
C9	C11	C14	112.817	H10	C9	C11	109.449
C11	C14	H15	110.684	C11	C14	H16	110.397
H12	C11	H13	107.632	H12	C11	C14	108.606
H13	C11	C14	108.923	H15	C14	H16	108.648

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

using model chemistry: HF/SDD

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	-0.668
2	H	0.390
3	O	-0.652
4	H	0.391
5	C	-0.592
6	H	0.196
7	H	0.169
8	H	0.182
9	C	0.133
10	H	0.148
11	C	-0.265
12	H	0.174
13	H	0.187
14	C	-0.133
15	H	0.140
16	H	0.201

	x	y	z	Total
	1.727	0.976	1.768	2.657
CHELPG
AIM
ESP

	x	y	z
x	7.935	0.015	0.115
y	0.015	6.625	-0.005
z	0.115	-0.005	5.830

<r²>	225.339
(<r²>)^1/2	15.011

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

using model chemistry: HF/SDD

States and conformations

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