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	hartrees
Energy at 0K	-307.796649
Energy at 298.15K	-307.807917
HF Energy	-307.796649
Nuclear repulsion energy	264.856741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3009	28.03
2	A'	3099	2983	26.82
3	A'	3081	2966	30.12
4	A'	3038	2924	21.48
5	A'	2967	2856	105.89
6	A'	2920	2810	77.72
7	A'	1515	1458	4.82
8	A'	1503	1447	0.31
9	A'	1474	1418	4.62
10	A'	1410	1358	12.80
11	A'	1319	1270	5.69
12	A'	1209	1164	50.85
13	A'	1174	1130	121.48
14	A'	1110	1068	29.39
15	A'	1004	967	36.22
16	A'	910	876	13.68
17	A'	841	810	13.34
18	A'	652	628	3.69
19	A'	495	477	0.46
20	A'	426	410	10.21
21	A'	264	254	1.95
22	A"	3097	2981	41.51
23	A"	2961	2850	17.93
24	A"	1498	1442	4.78
25	A"	1438	1384	9.31
26	A"	1385	1333	1.79
27	A"	1374	1323	0.00
28	A"	1331	1281	1.73
29	A"	1254	1207	27.76
30	A"	1230	1184	0.04
31	A"	1055	1016	23.87
32	A"	1019	980	104.10
33	A"	914	880	27.49
34	A"	892	858	5.14
35	A"	464	447	6.90
36	A"	257	248	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	-1.224	0.000
O2	0.015	-0.760	1.165
O3	0.015	-0.760	-1.165
C4	0.015	0.654	1.242
C5	0.015	0.654	-1.242
C6	0.673	1.264	0.000
H7	-0.532	-2.309	0.000
H8	-1.666	-0.914	0.000
H9	0.553	0.928	2.148
H10	-1.014	1.034	1.337
H11	0.553	0.928	-2.148
H12	-1.014	1.034	-1.337
H13	1.733	1.013	0.000
H14	0.570	2.351	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3992	1.3992	2.3355	2.3355	2.7977	1.0872	1.1051	3.2538	2.6557	3.2538	2.6557	3.2360	3.7638
O2	1.3992		2.3301	1.4160	2.7913	2.4264	2.0141	2.0511	2.0257	2.0745	3.7570	3.2459	2.7296	3.3681
O3	1.3992	2.3301		2.7913	1.4160	2.4264	2.0141	2.0511	3.7570	3.2459	2.0257	2.0745	2.7296	3.3681
C4	2.3355	1.4160	2.7913		2.4831	1.5318	3.2590	2.6128	1.0892	1.1004	3.4431	2.8022	2.1500	2.1749
C5	2.3355	2.7913	1.4160	2.4831		1.5318	3.2590	2.6128	3.4431	2.8022	1.0892	1.1004	2.1500	2.1749
C6	2.7977	2.4264	2.4264	1.5318	1.5318		3.7710	3.1962	2.1777	2.1646	2.1777	2.1646	1.0901	1.0916
H7	1.0872	2.0141	2.0141	3.2590	3.2590	3.7710		1.7976	4.0334	3.6322	4.0334	3.6322	4.0204	4.7889
H8	1.1051	2.0511	2.0511	2.6128	2.6128	3.1962	1.7976		3.5961	2.4511	3.5961	2.4511	3.9073	3.9579
H9	3.2538	2.0257	3.7570	1.0892	3.4431	2.1777	4.0334	3.5961		1.7672	4.2964	3.8229	2.4525	2.5772
H10	2.6557	2.0745	3.2459	1.1004	2.8022	2.1646	3.6322	2.4511	1.7672		3.8229	2.6747	3.0551	2.4565
H11	3.2538	3.7570	2.0257	3.4431	1.0892	2.1777	4.0334	3.5961	4.2964	3.8229		1.7672	2.4525	2.5772
H12	2.6557	3.2459	2.0745	2.8022	1.1004	2.1646	3.6322	2.4511	3.8229	2.6747	1.7672		3.0551	2.4565
H13	3.2360	2.7296	2.7296	2.1500	2.1500	1.0901	4.0204	3.9073	2.4525	3.0551	2.4525	3.0551		1.7731
H14	3.7638	3.3681	3.3681	2.1749	2.1749	1.0916	4.7889	3.9579	2.5772	2.4565	2.5772	2.4565	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	112.112	C1	O3	C5	112.112
O2	C1	O3	112.744	O2	C1	H7	107.536
O2	C1	H8	109.411	O2	C4	C6	110.733
O2	C4	H9	107.196	O2	C4	H10	110.422
O3	C1	H7	107.536	O3	C1	H8	109.411
O3	C5	C6	110.733	O3	C5	H11	107.196
O3	C5	H12	110.422	C4	C6	C5	108.290
C4	C6	H13	109.006	C4	C6	H14	110.882
C5	C6	H13	109.006	C5	C6	H14	110.882
C6	C4	H9	111.252	C6	C4	H10	109.545
C6	C5	H11	111.252	C6	C5	H12	109.545
H7	C1	H8	110.161	H9	C4	H10	107.626
H11	C5	H12	107.626	H13	C6	H14	108.735

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

using model chemistry: B3LYP/Def2TZVPP

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	0.100
2	O	-0.319
3	O	-0.319
4	C	0.012
5	C	0.012
6	C	-0.102
7	H	0.117
8	H	0.064
9	H	0.095
10	H	0.062
11	H	0.095
12	H	0.062
13	H	0.069
14	H	0.053

	x	y	z	Total
	-0.687	1.923	0.000	2.042
CHELPG
AIM
ESP

	x	y	z
x	7.542	0.498	0.000
y	0.498	8.538	0.000
z	0.000	0.000	8.144

<r²>	139.821
(<r²>)^1/2	11.825

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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