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	hartrees
Energy at 0K	-307.779654
Energy at 298.15K	-307.790946
HF Energy	-307.779654
Nuclear repulsion energy	264.487215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3028	26.88
2	A'	3107	2999	25.54
3	A'	3086	2979	29.49
4	A'	3041	2935	21.75
5	A'	2970	2867	110.49
6	A'	2923	2821	78.06
7	A'	1516	1463	4.88
8	A'	1503	1451	0.23
9	A'	1475	1424	5.47
10	A'	1416	1367	15.42
11	A'	1323	1277	5.36
12	A'	1210	1168	43.35
13	A'	1172	1131	118.06
14	A'	1111	1072	38.66
15	A'	1004	970	39.38
16	A'	909	878	12.80
17	A'	839	810	15.05
18	A'	653	631	3.89
19	A'	493	475	0.44
20	A'	429	414	10.33
21	A'	268	259	2.17
22	A"	3104	2997	40.99
23	A"	2963	2860	17.73
24	A"	1501	1449	5.95
25	A"	1446	1396	11.59
26	A"	1389	1341	1.03
27	A"	1376	1329	0.01
28	A"	1336	1290	1.44
29	A"	1255	1212	26.96
30	A"	1235	1192	0.00
31	A"	1051	1015	17.75
32	A"	1015	980	112.53
33	A"	914	882	27.91
34	A"	890	859	9.27
35	A"	466	450	6.44
36	A"	262	253	2.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	-1.225	0.000
O2	0.015	-0.761	1.167
O3	0.015	-0.761	-1.167
C4	0.015	0.655	1.243
C5	0.015	0.655	-1.243
C6	0.674	1.266	0.000
H7	-0.532	-2.310	0.000
H8	-1.668	-0.915	0.000
H9	0.553	0.930	2.150
H10	-1.015	1.036	1.337
H11	0.553	0.930	-2.150
H12	-1.015	1.036	-1.337
H13	1.735	1.012	0.000
H14	0.572	2.353	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4013	1.4013	2.3377	2.3377	2.8004	1.0877	1.1063	3.2570	2.6587	3.2570	2.6587	3.2382	3.7676
O2	1.4013		2.3348	1.4182	2.7953	2.4299	2.0155	2.0539	2.0282	2.0780	3.7619	3.2500	2.7325	3.3725
O3	1.4013	2.3348		2.7953	1.4182	2.4299	2.0155	2.0539	3.7619	3.2500	2.0282	2.0780	2.7325	3.3725
C4	2.3377	1.4182	2.7953		2.4851	1.5333	3.2615	2.6158	1.0899	1.1016	3.4457	2.8035	2.1520	2.1769
C5	2.3377	2.7953	1.4182	2.4851		1.5333	3.2615	2.6158	3.4457	2.8035	1.0899	1.1016	2.1520	2.1769
C6	2.8004	2.4299	2.4299	1.5333	1.5333		3.7738	3.2003	2.1791	2.1660	2.1791	2.1660	1.0910	1.0927
H7	1.0877	2.0155	2.0155	3.2615	3.2615	3.7738		1.7989	4.0370	3.6359	4.0370	3.6359	4.0224	4.7928
H8	1.1063	2.0539	2.0539	2.6158	2.6158	3.2003	1.7989		3.5998	2.4544	3.5998	2.4544	3.9111	3.9628
H9	3.2570	2.0282	3.7619	1.0899	3.4457	2.1791	4.0370	3.5998		1.7686	4.2994	3.8245	2.4547	2.5785
H10	2.6587	2.0780	3.2500	1.1016	2.8035	2.1660	3.6359	2.4544	1.7686		3.8245	2.6744	3.0576	2.4578
H11	3.2570	3.7619	2.0282	3.4457	1.0899	2.1791	4.0370	3.5998	4.2994	3.8245		1.7686	2.4547	2.5785
H12	2.6587	3.2500	2.0780	2.8035	1.1016	2.1660	3.6359	2.4544	3.8245	2.6744	1.7686		3.0576	2.4578
H13	3.2382	2.7325	2.7325	2.1520	2.1520	1.0910	4.0224	3.9111	2.4547	3.0576	2.4547	3.0576		1.7754
H14	3.7676	3.3725	3.3725	2.1769	2.1769	1.0927	4.7928	3.9628	2.5785	2.4578	2.5785	2.4578	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.019	C1	O3	C5	112.019
O2	C1	O3	112.836	O2	C1	H7	107.483
O2	C1	H8	109.423	O2	C4	C6	110.769
O2	C4	H9	107.202	O2	C4	H10	110.484
O3	C1	H7	107.483	O3	C1	H8	109.423
O3	C5	C6	110.769	O3	C5	H11	107.202
O3	C5	H12	110.484	C4	C6	C5	108.265
C4	C6	H13	109.004	C4	C6	H14	110.874
C5	C6	H13	109.004	C5	C6	H14	110.874
C6	C4	H9	111.218	C6	C4	H10	109.487
C6	C5	H11	111.218	C6	C5	H12	109.487
H7	C1	H8	110.148	H9	C4	H10	107.616
H11	C5	H12	107.616	H13	C6	H14	108.780

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

using model chemistry: B3LYP/TZVP

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	-0.010
2	O	-0.249
3	O	-0.249
4	C	-0.112
5	C	-0.112
6	C	-0.212
7	H	0.138
8	H	0.088
9	H	0.137
10	H	0.104
11	H	0.137
12	H	0.104
13	H	0.117
14	H	0.117

	x	y	z	Total
	-0.759	2.086	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	7.390	0.466	0.000
y	0.466	8.299	0.000
z	0.000	0.000	7.884

<r²>	140.191
(<r²>)^1/2	11.840

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

using model chemistry: B3LYP/TZVP

States and conformations

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