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	hartrees
Energy at 0K	-307.476929
Energy at 298.15K	-307.488099
HF Energy	-307.476929
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	3032	42.43
2	A'	3065	3005	40.19
3	A'	3053	2994	28.10
4	A'	3000	2941	28.71
5	A'	2915	2858	132.11
6	A'	2860	2803	90.00
7	A'	1506	1477	4.78
8	A'	1492	1462	0.02
9	A'	1468	1439	3.69
10	A'	1398	1371	25.87
11	A'	1304	1279	4.72
12	A'	1189	1166	34.37
13	A'	1149	1127	118.36
14	A'	1096	1074	41.14
15	A'	988	968	37.21
16	A'	896	879	11.93
17	A'	828	812	13.14
18	A'	636	624	3.60
19	A'	484	474	0.44
20	A'	433	425	9.61
21	A'	263	258	1.76
22	A"	3060	3000	58.76
23	A"	2905	2848	25.47
24	A"	1492	1462	2.99
25	A"	1430	1402	19.41
26	A"	1371	1345	0.21
27	A"	1353	1326	0.24
28	A"	1315	1290	0.64
29	A"	1238	1214	24.00
30	A"	1214	1190	0.31
31	A"	1027	1007	5.60
32	A"	992	972	126.89
33	A"	901	884	26.68
34	A"	879	862	4.94
35	A"	456	448	6.65
36	A"	261	256	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.207	0.000
O2	0.016	-0.770	1.183
O3	0.016	-0.770	-1.183
C4	0.016	0.663	1.246
C5	0.016	0.663	-1.246
C6	0.691	1.251	0.000
H7	-0.577	-2.301	0.000
H8	-1.682	-0.857	0.000
H9	0.545	0.930	2.170
H10	-1.027	1.033	1.321
H11	0.545	0.930	-2.170
H12	-1.027	1.033	-1.321
H13	1.756	0.976	0.000
H14	0.615	2.350	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4146	1.4146	2.3359	2.3359	2.7879	1.0953	1.1136	3.2618	2.6308	3.2618	2.6308	3.2296	3.7668
O2	1.4146		2.3660	1.4337	2.8195	2.4370	2.0241	2.0714	2.0350	2.0871	3.7957	3.2566	2.7337	3.3900
O3	1.4146	2.3660		2.8195	1.4337	2.4370	2.0241	2.0714	3.7957	3.2566	2.0350	2.0871	2.7337	3.3900
C4	2.3359	1.4337	2.8195		2.4911	1.5341	3.2691	2.5970	1.0976	1.1096	3.4661	2.7949	2.1622	2.1813
C5	2.3359	2.8195	1.4337	2.4911		1.5341	3.2691	2.5970	3.4661	2.7949	1.0976	1.1096	2.1622	2.1813
C6	2.7879	2.4370	2.4370	1.5341	1.5341		3.7720	3.1743	2.1981	2.1782	2.1981	2.1782	1.0995	1.1017
H7	1.0953	2.0241	2.0241	3.2691	3.2691	3.7720		1.8179	4.0503	3.6138	4.0503	3.6138	4.0228	4.8017
H8	1.1136	2.0714	2.0714	2.5970	2.5970	3.1743	1.8179		3.5859	2.3966	3.5859	2.3966	3.8958	3.9449
H9	3.2618	2.0350	3.7957	1.0976	3.4661	2.1981	4.0503	3.5859		1.7896	4.3392	3.8294	2.4850	2.5942
H10	2.6308	2.0871	3.2566	1.1096	2.7949	2.1782	3.6138	2.3966	1.7896		3.8294	2.6414	3.0808	2.4853
H11	3.2618	3.7957	2.0350	3.4661	1.0976	2.1981	4.0503	3.5859	4.3392	3.8294		1.7896	2.4850	2.5942
H12	2.6308	3.2566	2.0871	2.7949	1.1096	2.1782	3.6138	2.3966	3.8294	2.6414	1.7896		3.0808	2.4853
H13	3.2296	2.7337	2.7337	2.1622	2.1622	1.0995	4.0228	3.8958	2.4850	3.0808	2.4850	3.0808		1.7860
H14	3.7668	3.3900	3.3900	2.1813	2.1813	1.1017	4.8017	3.9449	2.5942	2.4853	2.5942	2.4853	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.313	C1	O3	C5	111.313
O2	C1	O3	113.466	O2	C1	H7	107.088
O2	C1	H8	109.504	O2	C4	C6	110.825
O2	C4	H9	106.867	O2	C4	H10	110.662
O3	C1	H7	107.088	O3	C1	H8	109.504
O3	C5	C6	110.825	O3	C5	H11	106.867
O3	C5	H12	110.662	C4	C6	C5	108.037
C4	C6	H13	108.965	C4	C6	H14	110.969
C5	C6	H13	108.965	C5	C6	H14	110.969
C6	C4	H9	111.321	C6	C4	H10	109.336
C6	C5	H11	111.321	C6	C5	H12	109.336
H7	C1	H8	110.119	H9	C4	H10	107.770
H11	C5	H12	107.770	H13	C6	H14	108.891

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	0.152
2	O	-0.439
3	O	-0.439
4	C	-0.059
5	C	-0.059
6	C	-0.294
7	H	0.160
8	H	0.109
9	H	0.158
10	H	0.124
11	H	0.158
12	H	0.124
13	H	0.164
14	H	0.141

	x	y	z	Total
	-0.604	1.828	0.000	1.925
CHELPG
AIM
ESP

	x	y	z
x	6.633	0.482	0.000
y	0.482	7.698	0.000
z	0.000	0.000	7.148

<r²>	140.351
(<r²>)^1/2	11.847

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

using model chemistry: B97D3/6-31G*

States and conformations

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