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	hartrees
Energy at 0K	-306.793223
Energy at 298.15K	-306.804625
Nuclear repulsion energy	265.471367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3026	32.03
2	A'	3217	3006	26.75
3	A'	3206	2996	15.91
4	A'	3140	2934	16.68
5	A'	3073	2872	90.49
6	A'	3025	2827	71.85
7	A'	1574	1471	5.19
8	A'	1558	1455	0.27
9	A'	1524	1424	4.46
10	A'	1452	1357	25.66
11	A'	1352	1263	4.19
12	A'	1240	1159	51.73
13	A'	1215	1135	122.65
14	A'	1142	1067	16.02
15	A'	1030	962	37.70
16	A'	949	887	7.09
17	A'	871	814	12.40
18	A'	658	615	5.81
19	A'	493	460	0.85
20	A'	454	424	10.52
21	A'	278	259	2.22
22	A"	3209	2998	36.60
23	A"	3067	2865	18.80
24	A"	1555	1453	1.66
25	A"	1481	1384	19.03
26	A"	1430	1336	0.22
27	A"	1405	1312	0.01
28	A"	1364	1274	1.68
29	A"	1292	1207	28.49
30	A"	1258	1175	1.07
31	A"	1123	1050	58.12
32	A"	1063	994	70.60
33	A"	942	880	18.16
34	A"	926	865	2.33
35	A"	464	434	7.67
36	A"	276	258	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.631	-1.193	0.000
O2	0.016	-0.765	1.174
O3	0.016	-0.765	-1.174
C4	0.016	0.661	1.233
C5	0.016	0.661	-1.233
C6	0.697	1.233	0.000
H7	-0.602	-2.278	0.000
H8	-1.671	-0.829	0.000
H9	0.532	0.929	2.152
H10	-1.017	1.028	1.294
H11	0.532	0.929	-2.152
H12	-1.017	1.028	-1.294
H13	1.744	0.934	0.000
H14	0.645	2.323	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4074	1.4074	2.3193	2.3193	2.7663	1.0849	1.1015	3.2387	2.5996	3.2387	2.5996	3.1888	3.7409
O2	1.4074		2.3480	1.4276	2.7980	2.4156	2.0121	2.0561	2.0232	2.0728	3.7681	3.2209	2.6929	3.3631
O3	1.4074	2.3480		2.7980	1.4276	2.4156	2.0121	2.0561	3.7681	3.2209	2.0232	2.0728	2.6929	3.3631
C4	2.3193	1.4276	2.7980		2.4662	1.5204	3.2467	2.5666	1.0872	1.0979	3.4345	2.7549	2.1403	2.1628
C5	2.3193	2.7980	1.4276	2.4662		1.5204	3.2467	2.5666	3.4345	2.7549	1.0872	1.0979	2.1403	2.1628
C6	2.7663	2.4156	2.4156	1.5204	1.5204		3.7436	3.1401	2.1795	2.1578	2.1795	2.1578	1.0887	1.0912
H7	1.0849	2.0121	2.0121	3.2467	3.2467	3.7436		1.8003	4.0252	3.5743	4.0252	3.5743	3.9775	4.7669
H8	1.1015	2.0561	2.0561	2.5666	2.5666	3.1401	1.8003		3.5460	2.3561	3.5460	2.3561	3.8432	3.9114
H9	3.2387	2.0232	3.7681	1.0872	3.4345	2.1795	4.0252	3.5460		1.7731	4.3037	3.7795	2.4699	2.5662
H10	2.5996	2.0728	3.2209	1.0979	2.7549	2.1578	3.5743	2.3561	1.7731		3.7795	2.5886	3.0508	2.4729
H11	3.2387	3.7681	2.0232	3.4345	1.0872	2.1795	4.0252	3.5460	4.3037	3.7795		1.7731	2.4699	2.5662
H12	2.5996	3.2209	2.0728	2.7549	1.0979	2.1578	3.5743	2.3561	3.7795	2.5886	1.7731		3.0508	2.4729
H13	3.1888	2.6929	2.6929	2.1403	2.1403	1.0887	3.9775	3.8432	2.4699	3.0508	2.4699	3.0508		1.7712
H14	3.7409	3.3631	3.3631	2.1628	2.1628	1.0912	4.7669	3.9114	2.5662	2.4729	2.5662	2.4729	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.792	C1	O3	C5	109.792
O2	C1	O3	113.059	O2	C1	H7	106.965
O2	C1	H8	109.476	O2	C4	C6	110.012
O2	C4	H9	106.345	O2	C4	H10	109.628
O3	C1	H7	106.965	O3	C1	H8	109.476
O3	C5	C6	110.012	O3	C5	H11	106.345
O3	C5	H12	109.628	C4	C6	C5	108.400
C4	C6	H13	109.116	C4	C6	H14	110.748
C5	C6	H13	109.116	C5	C6	H14	110.748
C6	C4	H9	112.343	C6	C4	H10	109.949
C6	C5	H11	112.343	C6	C5	H12	109.949
H7	C1	H8	110.860	H9	C4	H10	108.474
H11	C5	H12	108.474	H13	C6	H14	108.683

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

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

States and conformations

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