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	hartrees
Energy at 0K	-308.524060
Energy at 298.15K	-308.535835
HF Energy	-308.234566
Nuclear repulsion energy	255.756281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3588	14.64
2	A	3764	3573	11.51
3	A	3166	3005	32.17
4	A	3144	2984	35.22
5	A	3139	2979	30.65
6	A	3098	2940	30.17
7	A	3089	2932	16.67
8	A	3073	2917	20.10
9	A	3021	2868	90.06
10	A	3006	2853	32.45
11	A	1580	1500	3.23
12	A	1548	1469	3.36
13	A	1544	1466	4.55
14	A	1532	1454	1.35
15	A	1496	1420	17.11
16	A	1468	1394	14.59
17	A	1453	1380	8.15
18	A	1417	1345	8.19
19	A	1357	1288	27.53
20	A	1349	1280	2.71
21	A	1319	1252	34.36
22	A	1276	1211	64.33
23	A	1238	1175	5.97
24	A	1182	1122	15.29
25	A	1156	1097	51.43
26	A	1111	1055	5.95
27	A	1081	1026	93.67
28	A	1048	995	7.72
29	A	1009	958	7.05
30	A	967	918	9.54
31	A	873	829	16.06
32	A	820	778	6.17
33	A	510	484	18.71
34	A	486	462	6.66
35	A	400	379	8.41
36	A	341	324	8.18
37	A	316	300	131.03
38	A	283	269	106.42
39	A	257	244	0.53
40	A	183	174	3.84
41	A	121	114	7.02
42	A	94	89	7.18

Atom	x (Å)	y (Å)	z (Å)
O1	1.138	1.330	-0.275
H2	1.968	1.733	0.026
O3	-2.679	-0.336	-0.197
H4	-3.435	0.220	0.044
C5	2.221	-0.858	-0.050
H6	2.256	-0.974	-1.135
H7	3.168	-0.418	0.281
H8	2.135	-1.848	0.407
C9	1.033	0.037	0.330
H10	1.005	0.144	1.426
C11	-0.299	-0.553	-0.127
H12	-0.421	-1.543	0.323
H13	-0.285	-0.671	-1.215
C14	-1.488	0.317	0.259
H15	-1.500	0.444	1.351
H16	-1.366	1.306	-0.198

	O1	H2	O3	H4	C5	H6	H7	H8	C9	H10	C11	H12	H13	C14	H15	H16
O1		0.9701	4.1657	4.7172	2.4518	2.7014	2.7361	3.4001	1.4316	2.0782	2.3741	3.3227	2.6297	2.8648	3.2230	2.5059
H2	0.9701		5.0913	5.6110	2.6040	2.9591	2.4759	3.6047	1.9597	2.3259	3.2232	4.0644	3.5207	3.7415	3.9292	3.3689
O3	4.1657	5.0913		0.9690	4.9298	5.0639	5.8672	5.0818	3.7679	4.0542	2.3903	2.6124	2.6225	1.4328	2.0962	2.1020
H4	4.7172	5.6110	0.9690		5.7588	5.9337	6.6386	5.9529	4.4814	4.6514	3.2343	3.5030	3.5072	1.9618	2.3464	2.3492
C5	2.4518	2.6040	4.9298	5.7588		1.0921	1.0956	1.0940	1.5351	2.1584	2.5400	2.7544	2.7699	3.9027	4.1833	4.1921
H6	2.7014	2.9591	5.0639	5.9337	1.0921		1.7736	1.7775	2.1599	3.0614	2.7793	3.1011	2.5607	4.1984	4.7220	4.3815
H7	2.7361	2.4759	5.8672	6.6386	1.0956	1.7736		1.7690	2.1836	2.5110	3.4943	3.7614	3.7719	4.7138	4.8660	4.8749
H8	3.4001	3.6047	5.0818	5.9529	1.0940	1.7775	1.7690		2.1849	2.5060	2.8087	2.5754	3.1421	4.2231	4.3993	4.7512
C9	1.4316	1.9597	3.7679	4.4814	1.5351	2.1599	2.1836	2.1849		1.1011	1.5277	2.1469	2.1509	2.5375	2.7609	2.7654
H10	2.0782	2.3259	4.0542	4.6514	2.1584	3.0614	2.5110	2.5060	1.1011		2.1448	2.4684	3.0497	2.7582	2.5240	3.1006
C11	2.3741	3.2232	2.3903	3.2343	2.5400	2.7793	3.4943	2.8087	1.5277	2.1448		1.0936	1.0937	1.5227	2.1493	2.1447
H12	3.3227	4.0644	2.6124	3.5030	2.7544	3.1011	3.7614	2.5754	2.1469	2.4684	1.0936		1.7722	2.1450	2.4832	3.0462
H13	2.6297	3.5207	2.6225	3.5072	2.7699	2.5607	3.7719	3.1421	2.1509	3.0497	1.0937	1.7722		2.1432	3.0495	2.4721
C14	2.8648	3.7415	1.4328	1.9618	3.9027	4.1984	4.7138	4.2231	2.5375	2.7582	1.5227	2.1450	2.1432		1.0996	1.0959
H15	3.2230	3.9292	2.0962	2.3464	4.1833	4.7220	4.8660	4.3993	2.7609	2.5240	2.1493	2.4832	3.0495	1.0996		1.7778
H16	2.5059	3.3689	2.1020	2.3492	4.1921	4.3815	4.8749	4.7512	2.7654	3.1006	2.1447	3.0462	2.4721	1.0959	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C9	C5	111.420	O1	C9	H10	109.585
O1	C9	C11	106.642	H2	O1	C9	107.816
O3	C14	C11	107.914	O3	C14	H15	111.057
O3	C14	H16	111.769	H4	O3	C14	107.969
C5	C9	H10	108.806	C5	C9	C11	112.057
H6	C5	H7	108.329	H6	C5	H8	108.793
H6	C5	C9	109.440	H7	C5	H8	107.780
H7	C5	C9	111.109	H8	C5	C9	111.306
C9	C11	H12	108.848	C9	C11	H13	109.155
C9	C11	C14	112.581	H10	C9	C11	108.254
C11	C14	H15	109.030	C11	C14	H16	108.882
H12	C11	H13	108.236	H12	C11	C14	109.036
H13	C11	C14	108.893	H15	C14	H16	108.138

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

using model chemistry: B2PLYP/6-31G*

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	-0.682
2	H	0.408
3	O	-0.679
4	H	0.409
5	C	-0.477
6	H	0.167
7	H	0.141
8	H	0.155
9	C	0.140
10	H	0.124
11	C	-0.289
12	H	0.156
13	H	0.165
14	C	-0.016
15	H	0.120
16	H	0.158

	x	y	z
x	8.656	-0.037	0.103
y	-0.037	7.108	0.035
z	0.103	0.035	6.444

<r²>	223.444
(<r²>)^1/2	14.948

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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