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	hartrees
Energy at 0K	-59.267152
Energy at 298.15K	-59.278256
Nuclear repulsion energy	144.807386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3071	28.01
2	A'	3106	3027	38.03
3	A'	3073	2995	39.36
4	A'	3006	2929	36.87
5	A'	2956	2881	147.11
6	A'	2921	2847	77.28
7	A'	1517	1478	6.88
8	A'	1490	1452	0.78
9	A'	1488	1450	7.58
10	A'	1398	1362	16.46
11	A'	1298	1265	4.51
12	A'	1183	1153	12.23
13	A'	1136	1107	106.87
14	A'	1081	1054	47.40
15	A'	970	945	46.31
16	A'	890	867	4.26
17	A'	805	784	16.54
18	A'	619	603	6.23
19	A'	468	456	0.95
20	A'	392	382	13.24
21	A'	253	246	3.84
22	A"	3102	3023	48.53
23	A"	2948	2872	25.40
24	A"	1504	1465	4.28
25	A"	1421	1384	8.01
26	A"	1383	1347	1.02
27	A"	1371	1336	0.73
28	A"	1300	1267	0.13
29	A"	1241	1209	18.56
30	A"	1208	1178	3.07
31	A"	1054	1027	2.80
32	A"	979	954	108.53
33	A"	902	879	23.97
34	A"	840	819	28.31
35	A"	440	429	10.27
36	A"	240	234	2.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.633	-1.264	0.000
O2	0.015	-0.781	1.209
O3	0.015	-0.781	-1.209
C4	0.015	0.696	1.265
C5	0.015	0.696	-1.265
C6	0.696	1.273	0.000
H7	-0.533	-2.348	0.000
H8	-1.694	-0.946	0.000
H9	0.552	0.956	2.180
H10	-1.028	1.054	1.347
H11	0.552	0.956	-2.180
H12	-1.028	1.054	-1.347
H13	1.755	0.989	0.000
H14	0.633	2.371	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4540	1.4540	2.4205	2.4205	2.8630	1.0896	1.1076	3.3292	2.7090	3.3292	2.7090	3.2826	3.8488
O2	1.4540		2.4179	1.4779	2.8809	2.4782	2.0540	2.0996	2.0610	2.1144	3.8460	3.3141	2.7607	3.4319
O3	1.4540	2.4179		2.8809	1.4779	2.4782	2.0540	2.0996	3.8460	3.3141	2.0610	2.1144	2.7607	3.4319
C4	2.4205	1.4779	2.8809		2.5291	1.5476	3.3419	2.6860	1.0931	1.1052	3.4962	2.8344	2.1711	2.1879
C5	2.4205	2.8809	1.4779	2.5291		1.5476	3.3419	2.6860	3.4962	2.8344	1.0931	1.1052	2.1711	2.1879
C6	2.8630	2.4782	2.4782	1.5476	1.5476		3.8237	3.2606	2.2079	2.1982	2.2079	2.1982	1.0968	1.1002
H7	1.0896	2.0540	2.0540	3.3419	3.3419	3.8237		1.8210	4.1047	3.6923	4.1047	3.6923	4.0461	4.8614
H8	1.1076	2.0996	2.0996	2.6860	2.6860	3.2606	1.8210		3.6626	2.5010	3.6626	2.5010	3.9545	4.0518
H9	3.3292	2.0610	3.8460	1.0931	3.4962	2.2079	4.1047	3.6626		1.7892	4.3606	3.8661	2.4903	2.6006
H10	2.7090	2.1144	3.3141	1.1052	2.8344	2.1982	3.6923	2.5010	1.7892		3.8661	2.6935	3.0924	2.5117
H11	3.3292	3.8460	2.0610	3.4962	1.0931	2.2079	4.1047	3.6626	4.3606	3.8661		1.7892	2.4903	2.6006
H12	2.7090	3.3141	2.1144	2.8344	1.1052	2.1982	3.6923	2.5010	3.8661	2.6935	1.7892		3.0924	2.5117
H13	3.2826	2.7607	2.7607	2.1711	2.1711	1.0968	4.0461	3.9545	2.4903	3.0924	2.4903	3.0924		1.7802
H14	3.8488	3.4319	3.4319	2.1879	2.1879	1.1002	4.8614	4.0518	2.6006	2.5117	2.6006	2.5117	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.289	C1	O3	C5	111.289
O2	C1	O3	112.502	O2	C1	H7	106.837
O2	C1	H8	109.356	O2	C4	C6	109.968
O2	C4	H9	105.593	O2	C4	H10	109.025
O3	C1	H7	106.837	O3	C1	H8	109.356
O3	C5	C6	109.968	O3	C5	H11	105.593
O3	C5	H12	109.025	C4	C6	C5	109.593
C4	C6	H13	109.183	C4	C6	H14	110.301
C5	C6	H13	109.183	C5	C6	H14	110.301
C6	C4	H9	112.316	C6	C4	H10	110.816
C6	C5	H11	112.316	C6	C5	H12	110.816
H7	C1	H8	111.950	H9	C4	H10	108.951
H11	C5	H12	108.951	H13	C6	H14	108.248

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

using model chemistry: B3LYP/CEP-121G

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	-0.128
2	O	-0.241
3	O	-0.241
4	C	-0.141
5	C	-0.141
6	C	-0.277
7	H	0.180
8	H	0.118
9	H	0.168
10	H	0.121
11	H	0.168
12	H	0.121
13	H	0.159
14	H	0.135

	x	y	z	Total
	-1.017	2.571	0.000	2.765
CHELPG
AIM
ESP

	x	y	z
x	7.093	0.480	0.000
y	0.480	8.287	0.000
z	0.000	0.000	7.554

<r²>	120.790
(<r²>)^1/2	10.990

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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