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	hartrees
Energy at 0K	-306.341150
Energy at 298.15K	-306.352283
Nuclear repulsion energy	258.369163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3046	21.56
2	A'	3113	2999	21.66
3	A'	3079	2967	24.37
4	A'	3022	2912	22.32
5	A'	2976	2868	93.61
6	A'	2950	2843	55.18
7	A'	1557	1500	7.52
8	A'	1538	1482	0.70
9	A'	1528	1472	4.30
10	A'	1415	1364	14.72
11	A'	1308	1260	2.75
12	A'	1208	1164	8.96
13	A'	1141	1100	84.27
14	A'	1087	1048	43.82
15	A'	982	946	52.69
16	A'	893	860	1.64
17	A'	809	780	15.93
18	A'	628	605	7.67
19	A'	476	459	1.28
20	A'	406	391	15.58
21	A'	261	252	3.83
22	A"	3110	2996	32.42
23	A"	2970	2862	17.10
24	A"	1543	1487	1.16
25	A"	1438	1386	6.08
26	A"	1411	1360	1.90
27	A"	1388	1338	2.54
28	A"	1305	1258	0.27
29	A"	1264	1218	14.47
30	A"	1214	1170	5.20
31	A"	1064	1025	2.30
32	A"	1002	965	94.03
33	A"	922	888	17.69
34	A"	836	805	15.46
35	A"	448	431	11.43
36	A"	246	237	2.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	-1.261	0.000
O2	0.014	-0.781	1.209
O3	0.014	-0.781	-1.209
C4	0.014	0.700	1.264
C5	0.014	0.700	-1.264
C6	0.702	1.265	0.000
H7	-0.540	-2.350	0.000
H8	-1.699	-0.941	0.000
H9	0.549	0.956	2.187
H10	-1.031	1.062	1.336
H11	0.549	0.956	-2.187
H12	-1.031	1.062	-1.336
H13	1.759	0.955	0.000
H14	0.664	2.369	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4551	1.4551	2.4222	2.4222	2.8594	1.0928	1.1095	3.3323	2.7085	3.3323	2.7085	3.2638	3.8564
O2	1.4551		2.4190	1.4821	2.8826	2.4746	2.0567	2.1034	2.0634	2.1224	3.8520	3.3118	2.7425	3.4364
O3	1.4551	2.4190		2.8826	1.4821	2.4746	2.0567	2.1034	3.8520	3.3118	2.0634	2.1224	2.7425	3.4364
C4	2.4222	1.4821	2.8826		2.5271	1.5458	3.3472	2.6879	1.0974	1.1086	3.5011	2.8252	2.1697	2.1920
C5	2.4222	2.8826	1.4821	2.5271		1.5458	3.3472	2.6879	3.5011	2.8252	1.0974	1.1086	2.1697	2.1920
C6	2.8594	2.4746	2.4746	1.5458	1.5458		3.8222	3.2610	2.2140	2.1981	2.2140	2.1981	1.1019	1.1047
H7	1.0928	2.0567	2.0567	3.3472	3.3472	3.8222		1.8248	4.1101	3.6965	4.1101	3.6965	4.0254	4.8699
H8	1.1095	2.1034	2.1034	2.6879	2.6879	3.2610	1.8248		3.6654	2.4982	3.6654	2.4982	3.9441	4.0670
H9	3.3323	2.0634	3.8520	1.0974	3.5011	2.2140	4.1101	3.6654		1.7983	4.3739	3.8628	2.4994	2.6066
H10	2.7085	2.1224	3.3118	1.1086	2.8252	2.1981	3.6965	2.4982	1.7983		3.8628	2.6720	3.0960	2.5234
H11	3.3323	3.8520	2.0634	3.5011	1.0974	2.2140	4.1101	3.6654	4.3739	3.8628		1.7983	2.4994	2.6066
H12	2.7085	3.3118	2.1224	2.8252	1.1086	2.1981	3.6965	2.4982	3.8628	2.6720	1.7983		3.0960	2.5234
H13	3.2638	2.7425	2.7425	2.1697	2.1697	1.1019	4.0254	3.9441	2.4994	3.0960	2.4994	3.0960		1.7894
H14	3.8564	3.4364	3.4364	2.1920	2.1920	1.1047	4.8699	4.0670	2.6066	2.5234	2.6066	2.5234	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.106	C1	O3	C5	111.106
O2	C1	O3	112.441	O2	C1	H7	106.783
O2	C1	H8	109.461	O2	C4	C6	109.606
O2	C4	H9	105.272	O2	C4	H10	109.171
O3	C1	H7	106.783	O3	C1	H8	109.461
O3	C5	C6	109.606	O3	C5	H11	105.272
O3	C5	H12	109.171	C4	C6	C5	109.652
C4	C6	H13	108.906	C4	C6	H14	110.479
C5	C6	H13	108.906	C5	C6	H14	110.479
C6	C4	H9	112.677	C6	C4	H10	110.729
C6	C5	H11	112.677	C6	C5	H12	110.729
H7	C1	H8	111.898	H9	C4	H10	109.205
H11	C5	H12	109.205	H13	C6	H14	108.376

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

using model chemistry: QCISD/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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All results from a given calculation for C4H8O2 (1,3-Dioxane)

using model chemistry: QCISD/6-31G

States and conformations

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