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	hartrees
Energy at 0K	-307.332766
Energy at 298.15K
HF Energy	-307.038533
Nuclear repulsion energy	264.253782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	2984	0.00
2	A_g	3036	2880	0.00
3	A_g	1545	1466	0.00
4	A_g	1461	1386	0.00
5	A_g	1355	1286	0.00
6	A_g	1175	1115	0.00
7	A_g	1044	990	0.00
8	A_g	864	820	0.00
9	A_g	444	421	0.00
10	A_g	429	407	0.00
11	A_u	3143	2982	88.06
12	A_u	3030	2874	45.26
13	A_u	1530	1452	0.00
14	A_u	1427	1354	30.53
15	A_u	1308	1241	37.75
16	A_u	1174	1114	166.44
17	A_u	1135	1077	10.86
18	A_u	914	867	21.67
19	A_u	258	245	1.28
20	B_g	3144	2983	0.00
21	B_g	3039	2883	0.00
22	B_g	1528	1449	0.00
23	B_g	1390	1319	0.00
24	B_g	1262	1197	0.00
25	B_g	1164	1104	0.00
26	B_g	886	840	0.00
27	B_g	493	468	0.00
28	B_u	3145	2983	60.02
29	B_u	3043	2887	155.97
30	B_u	1539	1460	9.07
31	B_u	1447	1373	6.06
32	B_u	1343	1274	9.27
33	B_u	1085	1029	10.20
34	B_u	906	860	64.60
35	B_u	622	590	14.02
36	B_u	278	264	20.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	1.170
C2	0.000	0.762	-1.170
C3	0.000	-0.762	1.170
C4	0.000	-0.762	-1.170
O5	-0.632	-1.257	0.000
O6	0.632	1.257	0.000
H7	-1.038	1.124	1.229
H8	-1.038	1.124	-1.229
H9	1.038	-1.124	-1.229
H10	1.038	-1.124	1.229
H11	0.559	1.158	-2.022
H12	0.559	1.158	2.022
H13	-0.559	-1.158	-2.022
H14	-0.559	-1.158	2.022

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3394	1.5240	2.7920	2.4175	1.4186	1.1013	2.6390	3.2234	2.1538	3.2643	1.0933	3.7663	2.1738
C2	2.3394		2.7920	1.5240	2.4175	1.4186	2.6390	1.1013	2.1538	3.2234	1.0933	3.2643	2.1738	3.7663
C3	1.5240	2.7920		2.3394	1.4186	2.4175	2.1538	3.2234	2.6390	1.1013	3.7663	2.1738	3.2643	1.0933
C4	2.7920	1.5240	2.3394		1.4186	2.4175	3.2234	2.1538	1.1013	2.6390	2.1738	3.7663	1.0933	3.2643
O5	2.4175	2.4175	1.4186	1.4186		2.8139	2.7105	2.7105	2.0780	2.0780	3.3673	3.3673	2.0257	2.0257
O6	1.4186	1.4186	2.4175	2.4175	2.8139		2.0780	2.0780	2.7105	2.7105	2.0257	2.0257	3.3673	3.3673
H7	1.1013	2.6390	2.1538	3.2234	2.7105	2.0780		2.4586	3.9257	3.0605	3.6225	1.7833	4.0011	2.4631
H8	2.6390	1.1013	3.2234	2.1538	2.7105	2.0780	2.4586		3.0605	3.9257	1.7833	3.6225	2.4631	4.0011
H9	3.2234	2.1538	2.6390	1.1013	2.0780	2.7105	3.9257	3.0605		2.4586	2.4631	4.0011	1.7833	3.6225
H10	2.1538	3.2234	1.1013	2.6390	2.0780	2.7105	3.0605	3.9257	2.4586		4.0011	2.4631	3.6225	1.7833
H11	3.2643	1.0933	3.7663	2.1738	3.3673	2.0257	3.6225	1.7833	2.4631	4.0011		4.0439	2.5717	4.7923
H12	1.0933	3.2643	2.1738	3.7663	3.3673	2.0257	1.7833	3.6225	4.0011	2.4631	4.0439		4.7923	2.5717
H13	3.7663	2.1738	3.2643	1.0933	2.0257	3.3673	4.0011	2.4631	1.7833	3.6225	2.5717	4.7923		4.0439
H14	2.1738	3.7663	1.0933	3.2643	2.0257	3.3673	2.4631	4.0011	3.6225	1.7833	4.7923	2.5717	4.0439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.431	C1	C3	H10	109.193
C1	C3	H14	111.243	C1	O6	C2	111.083
C2	C4	O5	110.431	C2	C4	H9	109.193
C2	C4	H13	111.243	C3	C1	O6	110.431
C3	C1	H7	109.193	C3	C1	H12	111.243
C3	O5	C4	111.083	C4	C2	O6	110.431
C4	C2	H8	109.193	C4	C2	H11	111.243
O5	C3	H10	110.469	O5	C3	H14	106.781
O5	C4	H9	110.469	O5	C4	H13	106.781
O6	C1	H7	110.469	O6	C1	H12	106.781
O6	C2	H8	110.469	O6	C2	H11	106.781
H7	C1	H12	108.692	H8	C2	H11	108.692
H9	C4	H13	108.692	H10	C3	H14	108.692

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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