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	hartrees
Energy at 0K	-307.292182
Energy at 298.15K	-307.303328
Nuclear repulsion energy	263.361812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3074	3030	33.62
2	A'	3052	3009	30.06
3	A'	3043	3000	21.05
4	A'	2993	2950	20.11
5	A'	2899	2858	110.08
6	A'	2840	2799	85.07
7	A'	1482	1461	6.19
8	A'	1467	1446	0.17
9	A'	1445	1424	5.16
10	A'	1379	1359	22.12
11	A'	1290	1272	4.73
12	A'	1175	1158	45.91
13	A'	1146	1129	116.78
14	A'	1088	1073	19.09
15	A'	984	970	35.61
16	A'	899	886	10.04
17	A'	831	819	10.85
18	A'	628	619	4.03
19	A'	476	469	0.49
20	A'	433	427	8.97
21	A'	265	261	1.73
22	A"	3046	3003	45.83
23	A"	2891	2849	21.15
24	A"	1468	1447	4.88
25	A"	1410	1390	15.25
26	A"	1353	1334	0.33
27	A"	1334	1315	0.13
28	A"	1301	1283	0.86
29	A"	1226	1208	24.92
30	A"	1199	1182	0.36
31	A"	1035	1020	17.03
32	A"	998	984	109.89
33	A"	898	885	25.96
34	A"	877	864	0.16
35	A"	451	445	6.31
36	A"	262	259	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.202	0.000
O2	0.017	-0.771	1.184
O3	0.017	-0.771	-1.184
C4	0.017	0.661	1.245
C5	0.017	0.661	-1.245
C6	0.693	1.250	0.000
H7	-0.590	-2.301	0.000
H8	-1.686	-0.842	0.000
H9	0.545	0.931	2.173
H10	-1.031	1.033	1.319
H11	0.545	0.931	-2.173
H12	-1.031	1.033	-1.319
H13	1.761	0.972	0.000
H14	0.620	2.353	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4145	1.4145	2.3308	2.3308	2.7839	1.1001	1.1189	3.2629	2.6264	3.2629	2.6264	3.2293	3.7666
O2	1.4145		2.3674	1.4332	2.8190	2.4373	2.0278	2.0754	2.0387	2.0907	3.8009	3.2583	2.7354	3.3944
O3	1.4145	2.3674		2.8190	1.4332	2.4373	2.0278	2.0754	3.8009	3.2583	2.0387	2.0907	2.7354	3.3944
C4	2.3308	1.4332	2.8190		2.4891	1.5337	3.2700	2.5904	1.1021	1.1144	3.4690	2.7944	2.1652	2.1850
C5	2.3308	2.8190	1.4332	2.4891		1.5337	3.2700	2.5904	3.4690	2.7944	1.1021	1.1144	2.1652	2.1850
C6	2.7839	2.4373	2.4373	1.5337	1.5337		3.7756	3.1680	2.2015	2.1812	2.2015	2.1812	1.1039	1.1055
H7	1.1001	2.0278	2.0278	3.2700	3.2700	3.7756		1.8247	4.0574	3.6128	4.0574	3.6128	4.0306	4.8088
H8	1.1189	2.0754	2.0754	2.5904	2.5904	3.1680	1.8247		3.5845	2.3848	3.5845	2.3848	3.8959	3.9404
H9	3.2629	2.0387	3.8009	1.1021	3.4690	2.2015	4.0574	3.5845		1.7954	4.3467	3.8328	2.4908	2.5980
H10	2.6264	2.0907	3.2583	1.1144	2.7944	2.1812	3.6128	2.3848	1.7954		3.8328	2.6381	3.0885	2.4911
H11	3.2629	3.8009	2.0387	3.4690	1.1021	2.2015	4.0574	3.5845	4.3467	3.8328		1.7954	2.4908	2.5980
H12	2.6264	3.2583	2.0907	2.7944	1.1144	2.1812	3.6128	2.3848	3.8328	2.6381	1.7954		3.0885	2.4911
H13	3.2293	2.7354	2.7354	2.1652	2.1652	1.1039	4.0306	3.8959	2.4908	3.0885	2.4908	3.0885		1.7913
H14	3.7666	3.3944	3.3944	2.1850	2.1850	1.1055	4.8088	3.9404	2.5980	2.4911	2.5980	2.4911	1.7913

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.865	C1	O3	C5	109.865
O2	C1	O3	113.609	O2	C1	H7	106.820
O2	C1	H8	109.457	O2	C4	C6	110.426
O2	C4	H9	106.314	O2	C4	H10	109.664
O3	C1	H7	106.820	O3	C1	H8	109.457
O3	C5	C6	110.426	O3	C5	H11	106.314
O3	C5	H12	109.664	C4	C6	C5	108.484
C4	C6	H13	109.273	C4	C6	H14	110.724
C5	C6	H13	109.273	C5	C6	H14	110.724
C6	C4	H9	112.247	C6	C4	H10	109.899
C6	C5	H11	112.247	C6	C5	H12	109.899
H7	C1	H8	110.622	H9	C4	H10	108.193
H11	C5	H12	108.193	H13	C6	H14	108.341

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: PBEPBE/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	C	0.103
2	O	-0.406
3	O	-0.406
4	C	-0.093
5	C	-0.093
6	C	-0.312
7	H	0.167
8	H	0.117
9	H	0.166
10	H	0.133
11	H	0.166
12	H	0.133
13	H	0.173
14	H	0.151

	x	y	z	Total
	-0.569	1.782	0.000	1.871
CHELPG
AIM
ESP

	x	y	z
x	6.683	0.497	0.000
y	0.497	7.753	0.000
z	0.000	0.000	7.212

<r²>	140.443
(<r²>)^1/2	11.851

All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)