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	hartrees
Energy at 0K	-307.316465
Energy at 298.15K	-307.327606
Nuclear repulsion energy	263.824168

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3044	3012	34.74
2	A'	3042	3011	19.41
3	A'	3028	2997	24.97
4	A'	2983	2952	16.87
5	A'	2885	2855	96.06
6	A'	2818	2789	80.14
7	A'	1451	1436	6.31
8	A'	1438	1423	0.51
9	A'	1412	1397	4.20
10	A'	1362	1348	17.21
11	A'	1278	1265	5.14
12	A'	1167	1155	47.65
13	A'	1138	1126	114.63
14	A'	1078	1067	13.80
15	A'	979	968	30.55
16	A'	896	887	9.69
17	A'	827	819	9.42
18	A'	625	618	3.20
19	A'	474	469	0.42
20	A'	429	425	7.93
21	A'	261	258	1.45
22	A"	3028	2997	41.99
23	A"	2877	2848	20.82
24	A"	1437	1423	6.23
25	A"	1391	1377	9.87
26	A"	1335	1321	1.12
27	A"	1318	1304	0.41
28	A"	1289	1275	0.86
29	A"	1210	1198	25.20
30	A"	1186	1174	0.04
31	A"	1029	1018	14.46
32	A"	992	981	103.78
33	A"	894	885	21.94
34	A"	866	858	0.01
35	A"	450	445	5.57
36	A"	259	256	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.627	-1.199	0.000
O2	0.018	-0.770	1.179
O3	0.018	-0.770	-1.179
C4	0.018	0.658	1.243
C5	0.018	0.658	-1.243
C6	0.692	1.250	0.000
H7	-0.595	-2.299	0.000
H8	-1.686	-0.837	0.000
H9	0.544	0.929	2.171
H10	-1.029	1.031	1.318
H11	0.544	0.929	-2.171
H12	-1.029	1.031	-1.318
H13	1.761	0.980	0.000
H14	0.611	2.351	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4107	1.4107	2.3255	2.3255	2.7816	1.1006	1.1192	3.2584	2.6213	3.2584	2.6213	3.2325	3.7596
O2	1.4107		2.3586	1.4291	2.8118	2.4343	2.0261	2.0729	2.0370	2.0875	3.7937	3.2519	2.7371	3.3887
O3	1.4107	2.3586		2.8118	1.4291	2.4343	2.0261	2.0729	3.7937	3.2519	2.0370	2.0875	2.7371	3.3887
C4	2.3255	1.4291	2.8118		2.4863	1.5332	3.2656	2.5849	1.1015	1.1137	3.4657	2.7918	2.1652	2.1828
C5	2.3255	2.8118	1.4291	2.4863		1.5332	3.2656	2.5849	3.4657	2.7918	1.1015	1.1137	2.1652	2.1828
C6	2.7816	2.4343	2.4343	1.5332	1.5332		3.7756	3.1638	2.2000	2.1786	2.2000	2.1786	1.1027	1.1037
H7	1.1006	2.0261	2.0261	3.2656	3.2656	3.7756		1.8239	4.0543	3.6076	4.0543	3.6076	4.0380	4.8041
H8	1.1192	2.0729	2.0729	2.5849	2.5849	3.1638	1.8239		3.5791	2.3786	3.5791	2.3786	3.8963	3.9293
H9	3.2584	2.0370	3.7937	1.1015	3.4657	2.2000	4.0543	3.5791		1.7931	4.3429	3.8292	2.4894	2.5963
H10	2.6213	2.0875	3.2519	1.1137	2.7918	2.1786	3.6076	2.3786	1.7931		3.8292	2.6360	3.0860	2.4839
H11	3.2584	3.7937	2.0370	3.4657	1.1015	2.2000	4.0543	3.5791	4.3429	3.8292		1.7931	2.4894	2.5963
H12	2.6213	3.2519	2.0875	2.7918	1.1137	2.1786	3.6076	2.3786	3.8292	2.6360	1.7931		3.0860	2.4839
H13	3.2325	2.7371	2.7371	2.1652	2.1652	1.1027	4.0380	3.8963	2.4894	3.0860	2.4894	3.0860		1.7892
H14	3.7596	3.3887	3.3887	2.1828	2.1828	1.1037	4.8041	3.9293	2.5963	2.4839	2.5963	2.4839	1.7892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.951	C1	O3	C5	109.951
O2	C1	O3	113.430	O2	C1	H7	106.919
O2	C1	H8	109.505	O2	C4	C6	110.476
O2	C4	H9	106.495	O2	C4	H10	109.739
O3	C1	H7	106.919	O3	C1	H8	109.505
O3	C5	C6	110.476	O3	C5	H11	106.495
O3	C5	H12	109.739	C4	C6	C5	108.345
C4	C6	H13	109.366	C4	C6	H14	110.687
C5	C6	H13	109.366	C5	C6	H14	110.687
C6	C4	H9	112.194	C6	C4	H10	109.769
C6	C5	H11	112.194	C6	C5	H12	109.769
H7	C1	H8	110.502	H9	C4	H10	108.081
H11	C5	H12	108.081	H13	C6	H14	108.372

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.030
2	O	-0.197
3	O	-0.197
4	C	-0.113
5	C	-0.113
6	C	-0.230
7	H	0.126
8	H	0.079
9	H	0.122
10	H	0.097
11	H	0.122
12	H	0.097
13	H	0.128
14	H	0.110

	x	y	z	Total
	-0.513	1.657	0.000	1.735
CHELPG
AIM
ESP

	x	y	z
x	6.978	0.539	0.000
y	0.539	8.063	0.000
z	0.000	0.000	7.586

<r²>	139.989
(<r²>)^1/2	11.832

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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