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	hartrees
Energy at 0K	-307.187893
Energy at 298.15K	-307.199314
HF Energy	-305.946646
Nuclear repulsion energy	266.980680

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3033	23.90
2	A'	3167	3007	18.69
3	A'	3154	2995	18.85
4	A'	3106	2949	15.25
5	A'	3029	2876	88.11
6	A'	2986	2835	69.92
7	A'	1540	1462	5.95
8	A'	1526	1448	0.46
9	A'	1490	1414	5.76
10	A'	1427	1354	13.24
11	A'	1343	1275	5.46
12	A'	1230	1168	85.77
13	A'	1206	1145	94.75
14	A'	1130	1073	13.93
15	A'	1026	974	34.79
16	A'	945	898	9.50
17	A'	867	823	11.30
18	A'	656	623	4.70
19	A'	494	469	0.71
20	A'	455	432	9.25
21	A'	278	264	2.06
22	A"	3165	3005	34.49
23	A"	3024	2871	13.21
24	A"	1523	1446	4.30
25	A"	1458	1384	8.95
26	A"	1405	1333	2.19
27	A"	1386	1316	0.06
28	A"	1356	1288	2.11
29	A"	1280	1215	31.84
30	A"	1249	1186	0.09
31	A"	1115	1058	52.46
32	A"	1058	1004	75.57
33	A"	937	890	21.98
34	A"	917	871	0.19
35	A"	465	441	6.81
36	A"	276	262	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	-1.190	0.000
O2	0.014	-0.758	1.166
O3	0.014	-0.758	-1.166
C4	0.014	0.652	1.227
C5	0.014	0.652	-1.227
C6	0.686	1.233	0.000
H7	-0.571	-2.270	0.000
H8	-1.660	-0.849	0.000
H9	0.538	0.923	2.135
H10	-1.013	1.025	1.296
H11	0.538	0.923	-2.135
H12	-1.013	1.025	-1.296
H13	1.735	0.955	0.000
H14	0.611	2.317	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3931	1.3931	2.3011	2.3011	2.7498	1.0811	1.0996	3.2173	2.5974	3.2173	2.5974	3.1809	3.7151
O2	1.3931		2.3318	1.4120	2.7777	2.4033	1.9971	2.0419	2.0100	2.0621	3.7413	3.2091	2.6934	3.3427
O3	1.3931	2.3318		2.7777	1.4120	2.4033	1.9971	2.0419	3.7413	3.2091	2.0100	2.0621	2.6934	3.3427
C4	2.3011	1.4120	2.7777		2.4539	1.5145	3.2234	2.5615	1.0827	1.0947	3.4134	2.7497	2.1348	2.1525
C5	2.3011	2.7777	1.4120	2.4539		1.5145	3.2234	2.5615	3.4134	2.7497	1.0827	1.0947	2.1348	2.1525
C6	2.7498	2.4033	2.4033	1.5145	1.5145		3.7220	3.1363	2.1626	2.1469	2.1626	2.1469	1.0853	1.0867
H7	1.0811	1.9971	1.9971	3.2234	3.2234	3.7220		1.7900	3.9982	3.5686	3.9982	3.5686	3.9647	4.7373
H8	1.0996	2.0419	2.0419	2.5615	2.5615	3.1363	1.7900		3.5394	2.3689	3.5394	2.3689	3.8440	3.8962
H9	3.2173	2.0100	3.7413	1.0827	3.4134	2.1626	3.9982	3.5394		1.7659	4.2703	3.7670	2.4480	2.5510
H10	2.5974	2.0621	3.2091	1.0947	2.7497	2.1469	3.5686	2.3689	1.7659		3.7670	2.5929	3.0390	2.4468
H11	3.2173	3.7413	2.0100	3.4134	1.0827	2.1626	3.9982	3.5394	4.2703	3.7670		1.7659	2.4480	2.5510
H12	2.5974	3.2091	2.0621	2.7497	1.0947	2.1469	3.5686	2.3689	3.7670	2.5929	1.7659		3.0390	2.4468
H13	3.1809	2.6934	2.6934	2.1348	2.1348	1.0853	3.9647	3.8440	2.4480	3.0390	2.4480	3.0390		1.7662
H14	3.7151	3.3427	3.3427	2.1525	2.1525	1.0867	4.7373	3.8962	2.5510	2.4468	2.5510	2.4468	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.230	C1	O3	C5	110.230
O2	C1	O3	113.629	O2	C1	H7	106.964
O2	C1	H8	109.439	O2	C4	C6	110.362
O2	C4	H9	106.617	O2	C4	H10	110.056
O3	C1	H7	106.964	O3	C1	H8	109.439
O3	C5	C6	110.362	O3	C5	H11	106.617
O3	C5	H12	110.056	C4	C6	C5	108.220
C4	C6	H13	109.291	C4	C6	H14	110.603
C5	C6	H13	109.291	C5	C6	H14	110.603
C6	C4	H9	111.668	C6	C4	H10	109.691
C6	C5	H11	111.668	C6	C5	H12	109.691
H7	C1	H8	110.341	H9	C4	H10	108.385
H11	C5	H12	108.385	H13	C6	H14	108.809

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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