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	hartrees
Energy at 0K	-308.580750
Energy at 298.15K	-308.592434
HF Energy	-308.580750
Nuclear repulsion energy	256.273702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3900	3723	33.48
2	A	3884	3708	24.09
3	A	3150	3008	27.48
4	A	3131	2990	30.76
5	A	3125	2984	26.35
6	A	3081	2942	21.44
7	A	3069	2931	19.78
8	A	3052	2914	21.88
9	A	3006	2870	77.73
10	A	2989	2854	39.35
11	A	1528	1459	3.69
12	A	1500	1432	5.04
13	A	1495	1427	6.53
14	A	1482	1415	2.26
15	A	1459	1393	20.94
16	A	1430	1365	13.16
17	A	1411	1347	15.91
18	A	1380	1318	7.73
19	A	1323	1263	11.38
20	A	1320	1260	13.99
21	A	1289	1231	31.54
22	A	1248	1191	60.25
23	A	1218	1163	3.06
24	A	1162	1110	35.74
25	A	1143	1091	42.85
26	A	1099	1050	33.04
27	A	1080	1031	83.81
28	A	1043	996	6.13
29	A	991	946	9.83
30	A	953	910	9.09
31	A	868	829	18.63
32	A	804	767	3.93
33	A	505	482	20.28
34	A	485	463	5.31
35	A	398	380	6.88
36	A	341	326	8.93
37	A	295	282	136.41
38	A	261	249	114.26
39	A	248	237	0.96
40	A	180	172	3.74
41	A	116	111	8.26
42	A	93	89	8.01

Atom	x (Å)	y (Å)	z (Å)
O1	1.141	1.328	-0.272
H2	1.966	1.733	0.018
O3	-2.675	-0.330	-0.195
H4	-3.432	0.215	0.041
C5	2.212	-0.858	-0.049
H6	2.251	-0.978	-1.135
H7	3.161	-0.423	0.286
H8	2.117	-1.847	0.412
C9	1.030	0.038	0.327
H10	1.000	0.149	1.423
C11	-0.298	-0.553	-0.131
H12	-0.416	-1.544	0.321
H13	-0.283	-0.670	-1.220
C14	-1.483	0.313	0.258
H15	-1.498	0.433	1.352
H16	-1.365	1.303	-0.200

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9635	4.1611	4.7170	2.4452	2.7012	2.7313	3.3914	1.4270	2.0700	2.3730	3.3205	2.6309	2.8627	3.2254	2.5072
H2	0.9635		5.0831	5.6075	2.6035	2.9594	2.4794	3.6045	1.9608	2.3279	3.2209	4.0625	3.5165	3.7373	3.9335	3.3659
O3	4.1611	5.0831		0.9626	4.9178	5.0562	5.8566	5.0624	3.7593	4.0438	2.3884	2.6154	2.6243	1.4281	2.0874	2.0932
H4	4.7170	5.6075	0.9626		5.7464	5.9248	6.6288	5.9313	4.4747	4.6431	3.2319	3.5025	3.5060	1.9638	2.3459	2.3482
C5	2.4452	2.6035	4.9178	5.7464		1.0935	1.0962	1.0949	1.5307	2.1567	2.5299	2.7417	2.7628	3.8885	4.1710	4.1824
H6	2.7012	2.9594	5.0562	5.9248	1.0935		1.7763	1.7792	2.1590	3.0626	2.7719	3.0907	2.5537	4.1889	4.7148	4.3763
H7	2.7313	2.4794	5.8566	6.6288	1.0962	1.7763		1.7706	2.1812	2.5086	3.4865	3.7493	3.7670	4.7022	4.8561	4.8687
H8	3.3914	3.6045	5.0624	5.9313	1.0949	1.7792	1.7706		2.1774	2.5006	2.7923	2.5527	3.1311	4.2007	4.3759	4.7350
C9	1.4270	1.9608	3.7593	4.4747	1.5307	2.1590	2.1812	2.1774		1.1021	1.5239	2.1433	2.1492	2.5286	2.7563	2.7595
H10	2.0700	2.3279	4.0438	4.6431	2.1567	3.0626	2.5086	2.5006	1.1021		2.1430	2.4672	3.0501	2.7476	2.5155	3.0923
C11	2.3730	3.2209	2.3884	3.2319	2.5299	2.7719	3.4865	2.7923	1.5239	2.1430		1.0948	1.0953	1.5187	2.1474	2.1426
H12	3.3205	4.0625	2.6154	3.5025	2.7417	3.0907	3.7493	2.5527	2.1433	2.4672	1.0948		1.7756	2.1423	2.4780	3.0457
H13	2.6309	3.5165	2.6243	3.5060	2.7628	2.5537	3.7670	3.1311	2.1492	3.0501	1.0953	1.7756		2.1426	3.0506	2.4709
C14	2.8627	3.7373	1.4281	1.9638	3.8885	4.1889	4.7022	4.2007	2.5286	2.7476	1.5187	2.1423	2.1426		1.1002	1.0971
H15	3.2254	3.9335	2.0874	2.3459	4.1710	4.7148	4.8561	4.3759	2.7563	2.5155	2.1474	2.4780	3.0506	1.1002		1.7842
H16	2.5072	3.3659	2.0932	2.3482	4.1824	4.3763	4.8687	4.7350	2.7595	3.0923	2.1426	3.0457	2.4709	1.0971	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.479	O1	C9	H10	109.197
O1	C9	C11	107.012	H2	O1	C9	108.670
O3	C14	C11	108.252	O3	C14	H15	110.625
O3	C14	H16	111.299	H4	O3	C14	108.900
C5	C9	H10	108.914	C5	C9	C11	111.836
H6	C5	H7	108.428	H6	C5	H8	108.778
H6	C5	C9	109.595	H7	C5	H8	107.813
H7	C5	C9	111.184	H8	C5	C9	110.966
C9	C11	H12	108.756	C9	C11	H13	109.184
C9	C11	C14	112.418	H10	C9	C11	108.320
C11	C14	H15	109.118	C11	C14	H16	108.924
H12	C11	H13	108.337	H12	C11	C14	109.037
H13	C11	C14	109.025	H15	C14	H16	108.584

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.512
2	H	0.348
3	O	-0.535
4	H	0.353
5	C	-0.597
6	H	0.184
7	H	0.154
8	H	0.170
9	C	0.091
10	H	0.138
11	C	-0.289
12	H	0.173
13	H	0.185
14	C	-0.165
15	H	0.135
16	H	0.168

	x	y	z	Total
	1.342	0.793	1.472	2.144
CHELPG
AIM
ESP

	x	y	z
x	9.735	-0.095	0.044
y	-0.095	8.237	0.081
z	0.044	0.081	7.643

<r²>	223.273
(<r²>)^1/2	14.942

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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