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	hartrees
Energy at 0K	-306.766702
Energy at 298.15K	-306.778091
Nuclear repulsion energy	265.159960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3030	32.23
2	A'	3213	3009	27.40
3	A'	3203	3000	15.75
4	A'	3137	2938	16.96
5	A'	3071	2876	90.86
6	A'	3023	2831	71.88
7	A'	1571	1471	5.13
8	A'	1555	1456	0.25
9	A'	1522	1426	4.28
10	A'	1449	1357	25.92
11	A'	1349	1263	4.14
12	A'	1239	1160	48.77
13	A'	1213	1136	125.11
14	A'	1139	1067	16.60
15	A'	1028	962	37.72
16	A'	948	888	7.02
17	A'	869	814	12.58
18	A'	657	615	5.81
19	A'	491	460	0.83
20	A'	452	424	10.49
21	A'	277	259	2.22
22	A"	3206	3002	36.95
23	A"	3064	2870	18.92
24	A"	1553	1454	1.52
25	A"	1477	1384	19.29
26	A"	1427	1336	0.19
27	A"	1402	1313	0.00
28	A"	1360	1274	1.67
29	A"	1289	1207	28.13
30	A"	1255	1175	1.22
31	A"	1120	1049	56.84
32	A"	1061	994	72.14
33	A"	940	880	18.11
34	A"	924	865	2.38
35	A"	463	433	7.68
36	A"	275	258	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.632	-1.195	0.000
O2	0.016	-0.766	1.175
O3	0.016	-0.766	-1.175
C4	0.016	0.662	1.235
C5	0.016	0.662	-1.235
C6	0.697	1.235	0.000
H7	-0.601	-2.280	0.000
H8	-1.672	-0.831	0.000
H9	0.534	0.930	2.154
H10	-1.018	1.029	1.298
H11	0.534	0.930	-2.154
H12	-1.018	1.029	-1.298
H13	1.746	0.937	0.000
H14	0.644	2.326	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4090	1.4090	2.3222	2.3222	2.7697	1.0859	1.1025	3.2422	2.6035	3.2422	2.6035	3.1933	3.7450
O2	1.4090		2.3506	1.4293	2.8014	2.4186	2.0139	2.0585	2.0251	2.0752	3.7719	3.2259	2.6968	3.3670
O3	1.4090	2.3506		2.8014	1.4293	2.4186	2.0139	2.0585	3.7719	3.2259	2.0251	2.0752	2.6968	3.3670
C4	2.3222	1.4293	2.8014		2.4695	1.5221	3.2502	2.5702	1.0883	1.0990	3.4385	2.7598	2.1426	2.1651
C5	2.3222	2.8014	1.4293	2.4695		1.5221	3.2502	2.5702	3.4385	2.7598	1.0883	1.0990	2.1426	2.1651
C6	2.7697	2.4186	2.4186	1.5221	1.5221		3.7476	3.1441	2.1817	2.1605	2.1817	2.1605	1.0898	1.0923
H7	1.0859	2.0139	2.0139	3.2502	3.2502	3.7476		1.8022	4.0289	3.5790	4.0289	3.5790	3.9824	4.7718
H8	1.1025	2.0585	2.0585	2.5702	2.5702	3.1441	1.8022		3.5507	2.3606	3.5507	2.3606	3.8484	3.9159
H9	3.2422	2.0251	3.7719	1.0883	3.4385	2.1817	4.0289	3.5507		1.7749	4.3080	3.7855	2.4716	2.5694
H10	2.6035	2.0752	3.2259	1.0990	2.7598	2.1605	3.5790	2.3606	1.7749		3.7855	2.5951	3.0542	2.4754
H11	3.2422	3.7719	2.0251	3.4385	1.0883	2.1817	4.0289	3.5507	4.3080	3.7855		1.7749	2.4716	2.5694
H12	2.6035	3.2259	2.0752	2.7598	1.0990	2.1605	3.5790	2.3606	3.7855	2.5951	1.7749		3.0542	2.4754
H13	3.1933	2.6968	2.6968	2.1426	2.1426	1.0898	3.9824	3.8484	2.4716	3.0542	2.4716	3.0542		1.7728
H14	3.7450	3.3670	3.3670	2.1651	2.1651	1.0923	4.7718	3.9159	2.5694	2.4754	2.5694	2.4754	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.805	C1	O3	C5	109.805
O2	C1	O3	113.059	O2	C1	H7	106.939
O2	C1	H8	109.494	O2	C4	C6	110.024
O2	C4	H9	106.310	O2	C4	H10	109.634
O3	C1	H7	106.939	O3	C1	H8	109.494
O3	C5	C6	110.024	O3	C5	H11	106.310
O3	C5	H12	109.634	C4	C6	C5	108.429
C4	C6	H13	109.114	C4	C6	H14	110.742
C5	C6	H13	109.114	C5	C6	H14	110.742
C6	C4	H9	112.329	C6	C4	H10	109.976
C6	C5	H11	112.329	C6	C5	H12	109.976
H7	C1	H8	110.875	H9	C4	H10	108.476
H11	C5	H12	108.476	H13	C6	H14	108.667

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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