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	hartrees
Energy at 0K	-307.618017
Energy at 298.15K	-307.629027
Nuclear repulsion energy	259.066217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3024	0.00
2	A_g	3031	2914	0.00
3	A_g	1502	1443	0.00
4	A_g	1406	1352	0.00
5	A_g	1312	1262	0.00
6	A_g	1145	1100	0.00
7	A_g	1020	980	0.00
8	A_g	808	777	0.00
9	A_g	427	410	0.00
10	A_g	388	373	0.00
11	A_u	3142	3020	94.50
12	A_u	3025	2908	70.68
13	A_u	1491	1433	2.95
14	A_u	1382	1329	11.24
15	A_u	1267	1218	38.06
16	A_u	1117	1074	74.20
17	A_u	1094	1052	51.81
18	A_u	889	854	22.51
19	A_u	228	219	2.68
20	B_g	3144	3023	0.00
21	B_g	3034	2916	0.00
22	B_g	1490	1432	0.00
23	B_g	1371	1318	0.00
24	B_g	1220	1172	0.00
25	B_g	1095	1053	0.00
26	B_g	858	825	0.00
27	B_g	473	455	0.00
28	B_u	3147	3025	69.91
29	B_u	3038	2921	178.14
30	B_u	1496	1438	21.30
31	B_u	1412	1357	0.11
32	B_u	1297	1246	4.02
33	B_u	1052	1012	12.42
34	B_u	822	790	48.14
35	B_u	598	575	22.01
36	B_u	255	245	32.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.767	1.209
C2	0.000	0.767	-1.209
C3	0.000	-0.767	1.209
C4	0.000	-0.767	-1.209
O5	-0.657	-1.276	0.000
O6	0.657	1.276	0.000
H7	-1.035	1.144	1.253
H8	-1.035	1.144	-1.253
H9	1.035	-1.144	-1.253
H10	1.035	-1.144	1.253
H11	0.571	1.170	-2.052
H12	0.571	1.170	2.052
H13	-0.571	-1.170	-2.052
H14	-0.571	-1.170	2.052

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.4185	1.5348	2.8643	2.4633	1.4670	1.1021	2.6970	3.2840	2.1739	3.3350	1.0945	3.8358	2.1883
C2	2.4185		2.8643	1.5348	2.4633	1.4670	2.6970	1.1021	2.1739	3.2840	1.0945	3.3350	2.1883	3.8358
C3	1.5348	2.8643		2.4185	1.4670	2.4633	2.1739	3.2840	2.6970	1.1021	3.8358	2.1883	3.3350	1.0945
C4	2.8643	1.5348	2.4185		1.4670	2.4633	3.2840	2.1739	1.1021	2.6970	2.1883	3.8358	1.0945	3.3350
O5	2.4633	2.4633	1.4670	1.4670		2.8697	2.7506	2.7506	2.1093	2.1093	3.4202	3.4202	2.0564	2.0564
O6	1.4670	1.4670	2.4633	2.4633	2.8697		2.1093	2.1093	2.7506	2.7506	2.0564	2.0564	3.4202	3.4202
H7	1.1021	2.6970	2.1739	3.2840	2.7506	2.1093		2.5054	3.9742	3.0851	3.6741	1.7939	4.0606	2.4914
H8	2.6970	1.1021	3.2840	2.1739	2.7506	2.1093	2.5054		3.0851	3.9742	1.7939	3.6741	2.4914	4.0606
H9	3.2840	2.1739	2.6970	1.1021	2.1093	2.7506	3.9742	3.0851		2.5054	2.4914	4.0606	1.7939	3.6741
H10	2.1739	3.2840	1.1021	2.6970	2.1093	2.7506	3.0851	3.9742	2.5054		4.0606	2.4914	3.6741	1.7939
H11	3.3350	1.0945	3.8358	2.1883	3.4202	2.0564	3.6741	1.7939	2.4914	4.0606		4.1037	2.6034	4.8598
H12	1.0945	3.3350	2.1883	3.8358	3.4202	2.0564	1.7939	3.6741	4.0606	2.4914	4.1037		4.8598	2.6034
H13	3.8358	2.1883	3.3350	1.0945	2.0564	3.4202	4.0606	2.4914	1.7939	3.6741	2.6034	4.8598		4.1037
H14	2.1883	3.8358	1.0945	3.3350	2.0564	3.4202	2.4914	4.0606	3.6741	1.7939	4.8598	2.6034	4.1037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.269	C1	C3	H10	109.973
C1	C3	H14	111.573	C1	O6	C2	111.028
C2	C4	O5	110.269	C2	C4	H9	109.973
C2	C4	H13	111.573	C3	C1	O6	110.269
C3	C1	H7	109.973	C3	C1	H12	111.573
C3	O5	C4	111.028	C4	C2	O6	110.269
C4	C2	H8	109.973	C4	C2	H11	111.573
O5	C3	H10	109.556	O5	C3	H14	105.879
O5	C4	H9	109.556	O5	C4	H13	105.879
O6	C1	H7	109.556	O6	C1	H12	105.879
O6	C2	H8	109.556	O6	C2	H11	105.879
H7	C1	H12	109.503	H8	C2	H11	109.503
H9	C4	H13	109.503	H10	C3	H14	109.503

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: B3LYP/SDD

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	-0.232
2	C	-0.232
3	C	-0.232
4	C	-0.232
5	O	-0.311
6	O	-0.311
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.203
12	H	0.203
13	H	0.203
14	H	0.203

	x	y	z
x	5.906	0.063	0.000
y	0.063	6.287	0.000
z	0.000	0.000	8.065

<r²>	144.418
(<r²>)^1/2	12.017

All results from a given calculation for C4H8O2 (1,4-Dioxane)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)