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	hartrees
Energy at 0K	-306.581918
Energy at 298.15K	-306.593440
Nuclear repulsion energy	266.699764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3040	36.46
2	A'	3256	3007	30.62
3	A'	3238	2991	25.34
4	A'	3184	2941	18.74
5	A'	3130	2891	106.24
6	A'	3094	2858	58.50
7	A'	1630	1505	4.27
8	A'	1611	1488	0.49
9	A'	1575	1455	5.58
10	A'	1509	1393	30.47
11	A'	1399	1292	6.45
12	A'	1304	1204	166.36
13	A'	1275	1178	55.76
14	A'	1189	1098	10.97
15	A'	1077	995	42.59
16	A'	981	906	10.41
17	A'	906	837	11.29
18	A'	692	639	6.58
19	A'	515	476	0.80
20	A'	453	419	12.94
21	A'	276	255	2.49
22	A"	3253	3004	43.74
23	A"	3121	2883	19.12
24	A"	1608	1486	2.93
25	A"	1541	1423	23.60
26	A"	1485	1371	0.58
27	A"	1457	1346	0.02
28	A"	1417	1309	2.35
29	A"	1342	1239	43.45
30	A"	1306	1207	0.55
31	A"	1202	1111	85.13
32	A"	1110	1025	47.74
33	A"	985	910	15.16
34	A"	960	886	0.02
35	A"	483	446	8.76
36	A"	276	255	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	-1.205	0.000
O2	0.015	-0.756	1.160
O3	0.015	-0.756	-1.160
C4	0.015	0.656	1.234
C5	0.015	0.656	-1.234
C6	0.682	1.240	0.000
H7	-0.554	-2.285	0.000
H8	-1.663	-0.882	0.000
H9	0.541	0.918	2.147
H10	-1.015	1.020	1.318
H11	0.541	0.918	-2.147
H12	-1.015	1.020	-1.318
H13	1.735	0.965	0.000
H14	0.611	2.328	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3936	1.3936	2.3195	2.3195	2.7672	1.0825	1.0977	3.2321	2.6163	3.2321	2.6163	3.1979	3.7389
O2	1.3936		2.3197	1.4135	2.7792	2.4029	2.0022	2.0437	2.0126	2.0585	3.7430	3.2172	2.6956	3.3480
O3	1.3936	2.3197		2.7792	1.4135	2.4029	2.0022	2.0437	3.7430	3.2172	2.0126	2.0585	2.6956	3.3480
C4	2.3195	1.4135	2.7792		2.4683	1.5199	3.2401	2.5893	1.0855	1.0954	3.4316	2.7757	2.1397	2.1620
C5	2.3195	2.7792	1.4135	2.4683		1.5199	3.2401	2.5893	3.4316	2.7757	1.0855	1.0954	2.1397	2.1620
C6	2.7672	2.4029	2.4029	1.5199	1.5199		3.7360	3.1631	2.1754	2.1599	2.1754	2.1599	1.0882	1.0900
H7	1.0825	2.0022	2.0022	3.2401	3.2401	3.7360		1.7891	4.0083	3.5881	4.0083	3.5881	3.9756	4.7581
H8	1.0977	2.0437	2.0437	2.5893	2.5893	3.1631	1.7891		3.5646	2.4029	3.5646	2.4029	3.8680	3.9340
H9	3.2321	2.0126	3.7430	1.0855	3.4316	2.1754	4.0083	3.5646		1.7662	4.2934	3.7991	2.4568	2.5695
H10	2.6163	2.0585	3.2172	1.0954	2.7757	2.1599	3.5881	2.4029	1.7662		3.7991	2.6352	3.0500	2.4680
H11	3.2321	3.7430	2.0126	3.4316	1.0855	2.1754	4.0083	3.5646	4.2934	3.7991		1.7662	2.4568	2.5695
H12	2.6163	3.2172	2.0585	2.7757	1.0954	2.1599	3.5881	2.4029	3.7991	2.6352	1.7662		3.0500	2.4680
H13	3.1979	2.6956	2.6956	2.1397	2.1397	1.0882	3.9756	3.8680	2.4568	3.0500	2.4568	3.0500		1.7665
H14	3.7389	3.3480	3.3480	2.1620	2.1620	1.0900	4.7581	3.9340	2.5695	2.4680	2.5695	2.4680	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.441	C1	O3	C5	111.441
O2	C1	O3	112.667	O2	C1	H7	107.251
O2	C1	H8	109.666	O2	C4	C6	109.950
O2	C4	H9	106.556	O2	C4	H10	109.617
O3	C1	H7	107.251	O3	C1	H8	109.666
O3	C5	C6	109.950	O3	C5	H11	106.556
O3	C5	H12	109.617	C4	C6	C5	108.588
C4	C6	H13	109.133	C4	C6	H14	110.787
C5	C6	H13	109.133	C5	C6	H14	110.787
C6	C4	H9	112.149	C6	C4	H10	110.303
C6	C5	H11	112.149	C6	C5	H12	110.303
H7	C1	H8	110.281	H9	C4	H10	108.167
H11	C5	H12	108.167	H13	C6	H14	108.383

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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