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	hartrees
Energy at 0K	-306.943405
Energy at 298.15K	-306.954822
Nuclear repulsion energy	265.796093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3037	29.19
2	A'	3170	3002	27.69
3	A'	3159	2991	16.97
4	A'	3094	2930	19.00
5	A'	3032	2872	101.75
6	A'	2986	2828	78.17
7	A'	1557	1475	6.94
8	A'	1540	1458	0.49
9	A'	1504	1425	8.19
10	A'	1439	1362	15.55
11	A'	1348	1277	5.77
12	A'	1234	1169	81.22
13	A'	1211	1147	97.12
14	A'	1136	1076	17.35
15	A'	1028	974	41.31
16	A'	945	895	9.59
17	A'	866	821	11.55
18	A'	663	628	5.20
19	A'	491	465	1.67
20	A'	460	436	10.47
21	A'	279	264	1.94
22	A"	3167	2999	37.26
23	A"	3025	2865	19.92
24	A"	1540	1458	5.51
25	A"	1474	1396	11.91
26	A"	1415	1340	0.98
27	A"	1393	1319	0.15
28	A"	1366	1294	2.07
29	A"	1285	1217	34.30
30	A"	1260	1193	0.17
31	A"	1119	1059	60.64
32	A"	1059	1003	70.29
33	A"	939	889	21.89
34	A"	922	873	0.07
35	A"	467	442	6.60
36	A"	283	268	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.187	0.000
O2	0.016	-0.764	1.171
O3	0.016	-0.764	-1.171
C4	0.016	0.657	1.234
C5	0.016	0.657	-1.234
C6	0.696	1.234	0.000
H7	-0.602	-2.275	0.000
H8	-1.669	-0.818	0.000
H9	0.536	0.924	2.155
H10	-1.021	1.022	1.302
H11	0.536	0.924	-2.155
H12	-1.021	1.022	-1.302
H13	1.747	0.933	0.000
H14	0.644	2.328	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4015	1.4015	2.3106	2.3106	2.7591	1.0877	1.1051	3.2335	2.5948	3.2335	2.5948	3.1832	3.7382
O2	1.4015		2.3421	1.4226	2.7935	2.4134	2.0090	2.0526	2.0219	2.0697	3.7660	3.2221	2.6920	3.3654
O3	1.4015	2.3421		2.7935	1.4226	2.4134	2.0090	2.0526	3.7660	3.2221	2.0219	2.0697	2.6920	3.3654
C4	2.3106	1.4226	2.7935		2.4679	1.5223	3.2406	2.5571	1.0908	1.1017	3.4390	2.7639	2.1435	2.1699
C5	2.3106	2.7935	1.4226	2.4679		1.5223	3.2406	2.5571	3.4390	2.7639	1.0908	1.1017	2.1435	2.1699
C6	2.7591	2.4134	2.4134	1.5223	1.5223		3.7410	3.1310	2.1830	2.1652	2.1830	2.1652	1.0931	1.0955
H7	1.0877	2.0090	2.0090	3.2406	3.2406	3.7410		1.8055	4.0215	3.5696	4.0215	3.5696	3.9759	4.7686
H8	1.1051	2.0526	2.0526	2.5571	2.5571	3.1310	1.8055		3.5413	2.3456	3.5413	2.3456	3.8385	3.9050
H9	3.2335	2.0219	3.7660	1.0908	3.4390	2.1830	4.0215	3.5413		1.7782	4.3100	3.7926	2.4720	2.5742
H10	2.5948	2.0697	3.2221	1.1017	2.7639	2.1652	3.5696	2.3456	1.7782		3.7926	2.6037	3.0602	2.4845
H11	3.2335	3.7660	2.0219	3.4390	1.0908	2.1830	4.0215	3.5413	4.3100	3.7926		1.7782	2.4720	2.5742
H12	2.5948	3.2221	2.0697	2.7639	1.1017	2.1652	3.5696	2.3456	3.7926	2.6037	1.7782		3.0602	2.4845
H13	3.1832	2.6920	2.6920	2.1435	2.1435	1.0931	3.9759	3.8385	2.4720	3.0602	2.4720	3.0602		1.7782
H14	3.7382	3.3654	3.3654	2.1699	2.1699	1.0955	4.7686	3.9050	2.5742	2.4845	2.5742	2.4845	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.802	C1	O3	C5	109.802
O2	C1	O3	113.341	O2	C1	H7	106.942
O2	C1	H8	109.371	O2	C4	C6	110.030
O2	C4	H9	106.368	O2	C4	H10	109.498
O3	C1	H7	106.942	O3	C1	H8	109.371
O3	C5	C6	110.030	O3	C5	H11	106.368
O3	C5	H12	109.498	C4	C6	C5	108.307
C4	C6	H13	108.980	C4	C6	H14	110.925
C5	C6	H13	108.980	C5	C6	H14	110.925
C6	C4	H9	112.269	C6	C4	H10	110.180
C6	C5	H11	112.269	C6	C5	H12	110.180
H7	C1	H8	110.838	H9	C4	H10	108.393
H11	C5	H12	108.393	H13	C6	H14	108.682

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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