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	hartrees
Energy at 0K	-306.698829
Energy at 298.15K	-306.710382
Nuclear repulsion energy	267.286801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3033	37.50
2	A'	3237	2996	33.73
3	A'	3216	2976	34.30
4	A'	3163	2927	22.01
5	A'	3110	2878	125.96
6	A'	3074	2844	66.05
7	A'	1615	1495	4.16
8	A'	1597	1477	0.57
9	A'	1559	1442	7.24
10	A'	1502	1390	25.44
11	A'	1399	1295	8.18
12	A'	1301	1204	174.75
13	A'	1269	1174	50.33
14	A'	1183	1095	12.05
15	A'	1074	994	45.33
16	A'	977	904	12.59
17	A'	901	834	10.81
18	A'	694	642	6.09
19	A'	513	475	0.91
20	A'	457	423	12.63
21	A'	278	257	2.05
22	A"	3234	2993	49.03
23	A"	3101	2870	20.63
24	A"	1595	1476	5.96
25	A"	1538	1423	19.77
26	A"	1477	1367	1.10
27	A"	1451	1342	0.04
28	A"	1421	1315	2.47
29	A"	1339	1239	47.19
30	A"	1307	1209	0.00
31	A"	1195	1106	86.45
32	A"	1104	1022	50.02
33	A"	982	909	14.99
34	A"	954	883	0.22
35	A"	485	449	7.44
36	A"	281	260	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	-1.198	0.000
O2	0.015	-0.755	1.157
O3	0.015	-0.755	-1.157
C4	0.015	0.652	1.233
C5	0.015	0.652	-1.233
C6	0.680	1.240	0.000
H7	-0.559	-2.278	0.000
H8	-1.659	-0.869	0.000
H9	0.540	0.914	2.145
H10	-1.015	1.013	1.318
H11	0.540	0.914	-2.145
H12	-1.015	1.013	-1.318
H13	1.733	0.969	0.000
H14	0.604	2.327	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3883	1.3883	2.3102	2.3102	2.7597	1.0813	1.0975	3.2235	2.6061	3.2235	2.6061	3.1935	3.7289
O2	1.3883		2.3134	1.4084	2.7732	2.4001	1.9972	2.0375	2.0093	2.0524	3.7367	3.2110	2.6950	3.3437
O3	1.3883	2.3134		2.7732	1.4084	2.4001	1.9972	2.0375	3.7367	3.2110	2.0093	2.0524	2.6950	3.3437
C4	2.3102	1.4084	2.7732		2.4669	1.5200	3.2305	2.5757	1.0844	1.0949	3.4293	2.7752	2.1390	2.1620
C5	2.3102	2.7732	1.4084	2.4669		1.5200	3.2305	2.5757	3.4293	2.7752	1.0844	1.0949	2.1390	2.1620
C6	2.7597	2.4001	2.4001	1.5200	1.5200		3.7305	3.1493	2.1744	2.1592	2.1744	2.1592	1.0876	1.0891
H7	1.0813	1.9972	1.9972	3.2305	3.2305	3.7305		1.7879	4.0001	3.5751	4.0001	3.5751	3.9752	4.7497
H8	1.0975	2.0375	2.0375	2.5757	2.5757	3.1493	1.7879		3.5517	2.3862	3.5517	2.3862	3.8580	3.9156
H9	3.2235	2.0093	3.7367	1.0844	3.4293	2.1744	4.0001	3.5517		1.7643	4.2904	3.7977	2.4553	2.5694
H10	2.6061	2.0524	3.2110	1.0949	2.7752	2.1592	3.5751	2.3862	1.7643		3.7977	2.6360	3.0485	2.4666
H11	3.2235	3.7367	2.0093	3.4293	1.0844	2.1744	4.0001	3.5517	4.2904	3.7977		1.7643	2.4553	2.5694
H12	2.6061	3.2110	2.0524	2.7752	1.0949	2.1592	3.5751	2.3862	3.7977	2.6360	1.7643		3.0485	2.4666
H13	3.1935	2.6950	2.6950	2.1390	2.1390	1.0876	3.9752	3.8580	2.4553	3.0485	2.4553	3.0485		1.7657
H14	3.7289	3.3437	3.3437	2.1620	2.1620	1.0891	4.7497	3.9156	2.5694	2.4666	2.5694	2.4666	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.382	C1	O3	C5	111.382
O2	C1	O3	112.850	O2	C1	H7	107.288
O2	C1	H8	109.543	O2	C4	C6	110.027
O2	C4	H9	106.700	O2	C4	H10	109.511
O3	C1	H7	107.288	O3	C1	H8	109.543
O3	C5	C6	110.027	O3	C5	H11	106.700
O3	C5	H12	109.511	C4	C6	C5	108.483
C4	C6	H13	109.107	C4	C6	H14	110.843
C5	C6	H13	109.107	C5	C6	H14	110.843
C6	C4	H9	112.125	C6	C4	H10	110.271
C6	C5	H11	112.125	C6	C5	H12	110.271
H7	C1	H8	110.277	H9	C4	H10	108.108
H11	C5	H12	108.108	H13	C6	H14	108.427

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

using model chemistry: CISD/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: CISD/6-311G*

States and conformations

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