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	hartrees
Energy at 0K	-307.552983
Energy at 298.15K	-307.564280
Nuclear repulsion energy	265.315297

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3022	35.96
2	A'	3131	2996	31.33
3	A'	3121	2986	23.97
4	A'	3069	2937	19.48
5	A'	2987	2858	110.64
6	A'	2935	2808	81.68
7	A'	1536	1469	5.69
8	A'	1521	1455	0.16
9	A'	1492	1427	5.34
10	A'	1428	1367	23.81
11	A'	1333	1276	5.70
12	A'	1223	1170	113.18
13	A'	1198	1146	79.09
14	A'	1127	1078	13.00
15	A'	1022	978	39.17
16	A'	930	890	11.01
17	A'	860	823	9.95
18	A'	653	625	5.02
19	A'	491	470	0.59
20	A'	436	417	9.95
21	A'	268	257	1.95
22	A"	3127	2992	46.87
23	A"	2979	2850	21.69
24	A"	1519	1453	5.12
25	A"	1462	1399	17.20
26	A"	1402	1342	0.79
27	A"	1381	1321	0.12
28	A"	1348	1289	1.22
29	A"	1270	1215	32.01
30	A"	1242	1189	0.13
31	A"	1098	1051	65.63
32	A"	1047	1002	67.51
33	A"	935	895	20.44
34	A"	907	868	0.04
35	A"	464	444	7.17
36	A"	266	254	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.618	-1.200	0.000
O2	0.016	-0.763	1.170
O3	0.016	-0.763	-1.170
C4	0.016	0.656	1.239
C5	0.016	0.656	-1.239
C6	0.684	1.246	0.000
H7	-0.572	-2.291	0.000
H8	-1.673	-0.859	0.000
H9	0.544	0.922	2.159
H10	-1.023	1.023	1.320
H11	0.544	0.922	-2.159
H12	-1.023	1.023	-1.320
H13	1.747	0.979	0.000
H14	0.604	2.341	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4013	1.4013	2.3196	2.3196	2.7716	1.0915	1.1093	3.2429	2.6176	3.2429	2.6176	3.2160	3.7459
O2	1.4013		2.3410	1.4201	2.7958	2.4194	2.0125	2.0577	2.0237	2.0719	3.7686	3.2365	2.7203	3.3687
O3	1.4013	2.3410		2.7958	1.4201	2.4194	2.0125	2.0577	3.7686	3.2365	2.0237	2.0719	2.7203	3.3687
C4	2.3196	1.4201	2.7958		2.4774	1.5263	3.2498	2.5851	1.0938	1.1052	3.4486	2.7864	2.1527	2.1725
C5	2.3196	2.7958	1.4201	2.4774		1.5263	3.2498	2.5851	3.4486	2.7864	1.0938	1.1052	2.1527	2.1725
C6	2.7716	2.4194	2.4194	1.5263	1.5263		3.7535	3.1607	2.1874	2.1694	2.1874	2.1694	1.0960	1.0974
H7	1.0915	2.0125	2.0125	3.2498	3.2498	3.7535		1.8067	4.0285	3.5959	4.0285	3.5959	4.0085	4.7784
H8	1.1093	2.0577	2.0577	2.5851	2.5851	3.1607	1.8067		3.5708	2.3895	3.5708	2.3895	3.8829	3.9272
H9	3.2429	2.0237	3.7686	1.0938	3.4486	2.1874	4.0285	3.5708		1.7801	4.3175	3.8171	2.4718	2.5838
H10	2.6176	2.0719	3.2365	1.1052	2.7864	2.1694	3.5959	2.3895	1.7801		3.8171	2.6408	3.0686	2.4747
H11	3.2429	3.7686	2.0237	3.4486	1.0938	2.1874	4.0285	3.5708	4.3175	3.8171		1.7801	2.4718	2.5838
H12	2.6176	3.2365	2.0719	2.7864	1.1052	2.1694	3.5959	2.3895	3.8171	2.6408	1.7801		3.0686	2.4747
H13	3.2160	2.7203	2.7203	2.1527	2.1527	1.0960	4.0085	3.8829	2.4718	3.0686	2.4718	3.0686		1.7780
H14	3.7459	3.3687	3.3687	2.1725	2.1725	1.0974	4.7784	3.9272	2.5838	2.4747	2.5838	2.4747	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.602	C1	O3	C5	110.602
O2	C1	O3	113.296	O2	C1	H7	107.015
O2	C1	H8	109.547	O2	C4	C6	110.348
O2	C4	H9	106.496	O2	C4	H10	109.632
O3	C1	H7	107.015	O3	C1	H8	109.547
O3	C5	C6	110.348	O3	C5	H11	106.496
O3	C5	H12	109.632	C4	C6	C5	108.505
C4	C6	H13	109.261	C4	C6	H14	110.735
C5	C6	H13	109.261	C5	C6	H14	110.735
C6	C4	H9	112.153	C6	C4	H10	110.027
C6	C5	H11	112.153	C6	C5	H12	110.027
H7	C1	H8	110.356	H9	C4	H10	108.087
H11	C5	H12	108.087	H13	C6	H14	108.320

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

using model chemistry: B3PW91/6-31G*

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	0.130
2	O	-0.456
3	O	-0.456
4	C	-0.092
5	C	-0.092
6	C	-0.344
7	H	0.182
8	H	0.128
9	H	0.180
10	H	0.144
11	H	0.180
12	H	0.144
13	H	0.187
14	H	0.164

	x	y	z	Total
	-0.653	1.888	0.000	1.998
CHELPG
AIM
ESP

	x	y	z
x	6.477	0.441	0.000
y	0.441	7.418	0.000
z	0.000	0.000	6.912

<r²>	138.710
(<r²>)^1/2	11.778

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

using model chemistry: B3PW91/6-31G*

States and conformations

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