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	hartrees
Energy at 0K	-307.613337
Energy at 298.15K	-307.624661
Nuclear repulsion energy	265.614560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3025	25.32
2	A'	3148	2996	25.88
3	A'	3135	2984	23.66
4	A'	3080	2931	20.23
5	A'	3005	2860	110.77
6	A'	2957	2814	82.87
7	A'	1521	1447	5.57
8	A'	1506	1434	0.93
9	A'	1477	1406	7.13
10	A'	1419	1350	17.08
11	A'	1328	1264	6.65
12	A'	1225	1166	150.12
13	A'	1199	1141	50.56
14	A'	1121	1067	11.10
15	A'	1021	972	39.64
16	A'	932	887	12.16
17	A'	861	820	11.34
18	A'	656	624	4.93
19	A'	494	470	0.76
20	A'	435	414	10.63
21	A'	268	255	2.28
22	A"	3145	2994	37.14
23	A"	2999	2854	20.39
24	A"	1504	1431	7.69
25	A"	1447	1377	13.71
26	A"	1396	1329	2.41
27	A"	1374	1308	0.36
28	A"	1342	1278	2.14
29	A"	1266	1205	34.61
30	A"	1237	1178	0.07
31	A"	1108	1054	67.69
32	A"	1049	999	72.19
33	A"	933	888	25.84
34	A"	905	862	0.12
35	A"	465	442	7.46
36	A"	265	253	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.616	-1.205	0.000
O2	0.017	-0.762	1.167
O3	0.017	-0.762	-1.167
C4	0.017	0.656	1.238
C5	0.017	0.656	-1.238
C6	0.678	1.248	0.000
H7	-0.565	-2.293	0.000
H8	-1.668	-0.864	0.000
H9	0.548	0.920	2.154
H10	-1.021	1.017	1.327
H11	0.548	0.920	-2.154
H12	-1.021	1.017	-1.327
H13	1.742	0.997	0.000
H14	0.583	2.339	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3995	1.3995	2.3230	2.3230	2.7732	1.0891	1.1067	3.2420	2.6197	3.2420	2.6197	3.2260	3.7416
O2	1.3995		2.3337	1.4194	2.7917	2.4160	2.0113	2.0526	2.0211	2.0659	3.7603	3.2342	2.7257	3.3614
O3	1.3995	2.3337		2.7917	1.4194	2.4160	2.0113	2.0526	3.7603	3.2342	2.0211	2.0659	2.7257	3.3614
C4	2.3230	1.4194	2.7917		2.4764	1.5232	3.2508	2.5852	1.0914	1.1027	3.4441	2.7905	2.1507	2.1651
C5	2.3230	2.7917	1.4194	2.4764		1.5232	3.2508	2.5852	3.4441	2.7905	1.0914	1.1027	2.1507	2.1651
C6	2.7732	2.4160	2.4160	1.5232	1.5232		3.7529	3.1565	2.1831	2.1676	2.1831	2.1676	1.0940	1.0953
H7	1.0891	2.0113	2.0113	3.2508	3.2508	3.7529		1.8053	4.0253	3.5951	4.0253	3.5951	4.0183	4.7726
H8	1.1067	2.0526	2.0526	2.5852	2.5852	3.1565	1.8053		3.5687	2.3911	3.5687	2.3911	3.8851	3.9153
H9	3.2420	2.0211	3.7603	1.0914	3.4441	2.1831	4.0253	3.5687		1.7768	4.3088	3.8197	2.4644	2.5803
H10	2.6197	2.0659	3.2342	1.1027	2.7905	2.1676	3.5951	2.3911	1.7768		3.8197	2.6534	3.0654	2.4661
H11	3.2420	3.7603	2.0211	3.4441	1.0914	2.1831	4.0253	3.5687	4.3088	3.8197		1.7768	2.4644	2.5803
H12	2.6197	3.2342	2.0659	2.7905	1.1027	2.1676	3.5951	2.3911	3.8197	2.6534	1.7768		3.0654	2.4661
H13	3.2260	2.7257	2.7257	2.1507	2.1507	1.0940	4.0183	3.8851	2.4644	3.0654	2.4644	3.0654		1.7738
H14	3.7416	3.3614	3.3614	2.1651	2.1651	1.0953	4.7726	3.9153	2.5803	2.4661	2.5803	2.4661	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.994	C1	O3	C5	110.994
O2	C1	O3	112.977	O2	C1	H7	107.191
O2	C1	H8	109.419	O2	C4	C6	110.331
O2	C4	H9	106.480	O2	C4	H10	109.350
O3	C1	H7	107.191	O3	C1	H8	109.419
O3	C5	C6	110.331	O3	C5	H11	106.480
O3	C5	H12	109.350	C4	C6	C5	108.760
C4	C6	H13	109.427	C4	C6	H14	110.489
C5	C6	H13	109.427	C5	C6	H14	110.489
C6	C4	H9	112.172	C6	C4	H10	110.242
C6	C5	H11	112.172	C6	C5	H12	110.242
H7	C1	H8	110.606	H9	C4	H10	108.152
H11	C5	H12	108.152	H13	C6	H14	108.234

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

using model chemistry: mPW1PW91/6-31+G**

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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Number	Element	Mulliken
1	C	0.040
2	O	-0.323
3	O	-0.323
4	C	-0.189
5	C	-0.189
6	C	-0.292
7	H	0.160
8	H	0.123
9	H	0.169
10	H	0.149
11	H	0.169
12	H	0.149
13	H	0.192
14	H	0.168

	x	y	z	Total
	-0.773	2.128	0.000	2.264
CHELPG
AIM
ESP

	x	y	z
x	7.359	0.401	0.000
y	0.401	8.186	0.000
z	0.000	0.000	7.837

<r²>	138.953
(<r²>)^1/2	11.788

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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