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	hartrees
Energy at 0K	-306.792571
Energy at 298.15K	-306.803953
Nuclear repulsion energy	264.924775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3043	32.70
2	A'	3177	3019	26.22
3	A'	3168	3011	18.39
4	A'	3101	2948	16.72
5	A'	3029	2879	100.93
6	A'	2977	2829	80.71
7	A'	1513	1438	4.94
8	A'	1498	1424	0.27
9	A'	1461	1389	7.05
10	A'	1418	1348	23.69
11	A'	1326	1261	5.99
12	A'	1221	1161	95.45
13	A'	1200	1141	89.68
14	A'	1122	1066	10.81
15	A'	1019	968	38.22
16	A'	943	896	7.39
17	A'	864	821	12.11
18	A'	653	621	4.81
19	A'	490	466	0.84
20	A'	453	431	10.13
21	A'	275	261	1.67
22	A"	3170	3013	38.75
23	A"	3022	2873	20.76
24	A"	1497	1422	5.46
25	A"	1452	1380	16.51
26	A"	1397	1328	1.24
27	A"	1370	1302	0.66
28	A"	1344	1277	1.14
29	A"	1267	1204	32.48
30	A"	1236	1174	0.13
31	A"	1116	1061	62.75
32	A"	1057	1005	68.61
33	A"	935	889	15.49
34	A"	911	866	0.03
35	A"	464	441	6.09
36	A"	276	262	2.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.631	-1.188	0.000
O2	0.016	-0.767	1.174
O3	0.016	-0.767	-1.174
C4	0.016	0.657	1.237
C5	0.016	0.657	-1.237
C6	0.700	1.236	0.000
H7	-0.614	-2.285	0.000
H8	-1.680	-0.813	0.000
H9	0.536	0.931	2.166
H10	-1.028	1.031	1.299
H11	0.536	0.931	-2.166
H12	-1.028	1.031	-1.299
H13	1.760	0.933	0.000
H14	0.645	2.338	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4052	1.4052	2.3135	2.3135	2.7656	1.0968	1.1145	3.2473	2.6023	3.2473	2.6023	3.1965	3.7500
O2	1.4052		2.3478	1.4250	2.7995	2.4201	2.0201	2.0639	2.0340	2.0831	3.7825	3.2310	2.7035	3.3783
O3	1.4052	2.3478		2.7995	1.4250	2.4201	2.0201	2.0639	3.7825	3.2310	2.0340	2.0831	2.7035	3.3783
C4	2.3135	1.4250	2.7995		2.4731	1.5271	3.2528	2.5633	1.0995	1.1110	3.4527	2.7677	2.1553	2.1796
C5	2.3135	2.7995	1.4250	2.4731		1.5271	3.2528	2.5633	3.4527	2.7677	1.0995	1.1110	2.1553	2.1796
C6	2.7656	2.4201	2.4201	1.5271	1.5271		3.7583	3.1413	2.1933	2.1715	2.1933	2.1715	1.1020	1.1035
H7	1.0968	2.0201	2.0201	3.2528	3.2528	3.7583		1.8171	4.0445	3.5856	4.0445	3.5856	3.9994	4.7914
H8	1.1145	2.0639	2.0639	2.5633	2.5633	3.1413	1.8171		3.5564	2.3489	3.5564	2.3489	3.8585	3.9166
H9	3.2473	2.0340	3.7825	1.0995	3.4527	2.1933	4.0445	3.5564		1.7908	4.3316	3.8028	2.4876	2.5849
H10	2.6023	2.0831	3.2310	1.1110	2.7677	2.1715	3.5856	2.3489	1.7908		3.8028	2.5982	3.0770	2.4885
H11	3.2473	3.7825	2.0340	3.4527	1.0995	2.1933	4.0445	3.5564	4.3316	3.8028		1.7908	2.4876	2.5849
H12	2.6023	3.2310	2.0831	2.7677	1.1110	2.1715	3.5856	2.3489	3.8028	2.5982	1.7908		3.0770	2.4885
H13	3.1965	2.7035	2.7035	2.1553	2.1553	1.1020	3.9994	3.8585	2.4876	3.0770	2.4876	3.0770		1.7933
H14	3.7500	3.3783	3.3783	2.1796	2.1796	1.1035	4.7914	3.9166	2.5849	2.4885	2.5849	2.4885	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.654	C1	O3	C5	109.654
O2	C1	O3	113.313	O2	C1	H7	107.033
O2	C1	H8	109.449	O2	C4	C6	110.076
O2	C4	H9	106.645	O2	C4	H10	109.831
O3	C1	H7	107.033	O3	C1	H8	109.449
O3	C5	C6	110.076	O3	C5	H11	106.645
O3	C5	H12	109.831	C4	C6	C5	108.142
C4	C6	H13	109.056	C4	C6	H14	110.875
C5	C6	H13	109.056	C5	C6	H14	110.875
C6	C4	H9	112.213	C6	C4	H10	109.790
C6	C5	H11	112.213	C6	C5	H12	109.790
H7	C1	H8	110.512	H9	C4	H10	108.213
H11	C5	H12	108.213	H13	C6	H14	108.802

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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ

States and conformations

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