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	hartrees
Energy at 0K	-306.718288
Energy at 298.15K	-306.729610
HF Energy	-305.822481
Nuclear repulsion energy	264.507879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3171	2988	0.00
2	A_g	3064	2887	0.00
3	A_g	1558	1468	0.00
4	A_g	1469	1384	0.00
5	A_g	1363	1284	0.00
6	A_g	1185	1117	0.00
7	A_g	1063	1002	0.00
8	A_g	874	824	0.00
9	A_g	451	425	0.00
10	A_g	433	408	0.00
11	A_u	3170	2987	66.75
12	A_u	3060	2883	43.09
13	A_u	1543	1454	0.17
14	A_u	1434	1351	29.17
15	A_u	1315	1239	35.15
16	A_u	1197	1128	149.57
17	A_u	1144	1078	10.52
18	A_u	930	876	23.31
19	A_u	266	250	1.56
20	B_g	3172	2989	0.00
21	B_g	3067	2890	0.00
22	B_g	1541	1452	0.00
23	B_g	1395	1314	0.00
24	B_g	1267	1194	0.00
25	B_g	1180	1112	0.00
26	B_g	895	843	0.00
27	B_g	490	462	0.00
28	B_u	3173	2989	50.98
29	B_u	3070	2892	121.44
30	B_u	1553	1463	10.71
31	B_u	1451	1367	3.13
32	B_u	1348	1270	8.10
33	B_u	1091	1028	10.20
34	B_u	915	862	63.18
35	B_u	625	589	14.88
36	B_u	287	270	22.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.757	1.166
C2	0.000	0.757	-1.166
C3	0.000	-0.757	1.166
C4	0.000	-0.757	-1.166
O5	-0.659	-1.250	0.000
O6	0.659	1.250	0.000
H7	-1.037	1.124	1.197
H8	-1.037	1.124	-1.197
H9	1.037	-1.124	-1.197
H10	1.037	-1.124	1.197
H11	0.547	1.158	-2.024
H12	0.547	1.158	2.024
H13	-0.547	-1.158	-2.024
H14	-0.547	-1.158	2.024

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3313	1.5149	2.7803	2.4125	1.4264	1.1006	2.6064	3.1935	2.1485	3.2611	1.0938	3.7607	2.1689
C2	2.3313		2.7803	1.5149	2.4125	1.4264	2.6064	1.1006	2.1485	3.1935	1.0938	3.2611	2.1689	3.7607
C3	1.5149	2.7803		2.3313	1.4264	2.4125	2.1485	3.1935	2.6064	1.1006	3.7607	2.1689	3.2611	1.0938
C4	2.7803	1.5149	2.3313		1.4264	2.4125	3.1935	2.1485	1.1006	2.6064	2.1689	3.7607	1.0938	3.2611
O5	2.4125	2.4125	1.4264	1.4264		2.8249	2.6849	2.6849	2.0798	2.0798	3.3683	3.3683	2.0294	2.0294
O6	1.4264	1.4264	2.4125	2.4125	2.8249		2.0798	2.0798	2.6849	2.6849	2.0294	2.0294	3.3683	3.3683
H7	1.1006	2.6064	2.1485	3.1935	2.6849	2.0798		2.3945	3.8844	3.0587	3.5900	1.7873	3.9779	2.4759
H8	2.6064	1.1006	3.1935	2.1485	2.6849	2.0798	2.3945		3.0587	3.8844	1.7873	3.5900	2.4759	3.9779
H9	3.1935	2.1485	2.6064	1.1006	2.0798	2.6849	3.8844	3.0587		2.3945	2.4759	3.9779	1.7873	3.5900
H10	2.1485	3.1935	1.1006	2.6064	2.0798	2.6849	3.0587	3.8844	2.3945		3.9779	2.4759	3.5900	1.7873
H11	3.2611	1.0938	3.7607	2.1689	3.3683	2.0294	3.5900	1.7873	2.4759	3.9779		4.0485	2.5607	4.7904
H12	1.0938	3.2611	2.1689	3.7607	3.3683	2.0294	1.7873	3.5900	3.9779	2.4759	4.0485		4.7904	2.5607
H13	3.7607	2.1689	3.2611	1.0938	2.0294	3.3683	3.9779	2.4759	1.7873	3.5900	2.5607	4.7904		4.0485
H14	2.1689	3.7607	1.0938	3.2611	2.0294	3.3683	2.4759	3.9779	3.5900	1.7873	4.7904	2.5607	4.0485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.179	C1	C3	H10	109.436
C1	C3	H14	111.470	C1	O6	C2	109.613
C2	C4	O5	110.179	C2	C4	H9	109.436
C2	C4	H13	111.470	C3	C1	O6	110.179
C3	C1	H7	109.436	C3	C1	H12	111.470
C3	O5	C4	109.613	C4	C2	O6	110.179
C4	C2	H8	109.436	C4	C2	H11	111.470
O5	C3	H10	110.112	O5	C3	H14	106.529
O5	C4	H9	110.112	O5	C4	H13	106.529
O6	C1	H7	110.112	O6	C1	H12	106.529
O6	C2	H8	110.112	O6	C2	H11	106.529
H7	C1	H12	109.073	H8	C2	H11	109.073
H9	C4	H13	109.073	H10	C3	H14	109.073

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

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