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	hartrees
Energy at 0K	-305.895258
Energy at 298.15K	-305.906380
Nuclear repulsion energy	261.298644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3151	3008	0.00
2	A_g	3043	2905	0.00
3	A_g	1542	1472	0.00
4	A_g	1439	1374	0.00
5	A_g	1335	1274	0.00
6	A_g	1146	1094	0.00
7	A_g	1020	974	0.00
8	A_g	849	810	0.00
9	A_g	430	410	0.00
10	A_g	398	380	0.00
11	A_u	3147	3005	58.14
12	A_u	3039	2901	34.36
13	A_u	1525	1456	1.04
14	A_u	1403	1339	24.23
15	A_u	1299	1240	22.63
16	A_u	1127	1076	115.06
17	A_u	1102	1052	4.83
18	A_u	897	856	15.98
19	A_u	232	221	2.22
20	B_g	3148	3005	0.00
21	B_g	3049	2910	0.00
22	B_g	1527	1458	0.00
23	B_g	1384	1321	0.00
24	B_g	1250	1194	0.00
25	B_g	1112	1062	0.00
26	B_g	879	839	0.00
27	B_g	467	446	0.00
28	B_u	3151	3008	46.65
29	B_u	3053	2914	122.34
30	B_u	1537	1467	19.47
31	B_u	1444	1379	0.71
32	B_u	1326	1266	3.82
33	B_u	1082	1033	9.80
34	B_u	858	819	39.65
35	B_u	589	562	17.14
36	B_u	268	256	25.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	1.186
C2	0.000	0.761	-1.186
C3	0.000	-0.761	1.186
C4	0.000	-0.761	-1.186
O5	-0.689	-1.257	0.000
O6	0.689	1.257	0.000
H7	-1.040	1.118	1.201
H8	-1.040	1.118	-1.201
H9	1.040	-1.118	-1.201
H10	1.040	-1.118	1.201
H11	0.543	1.161	-2.045
H12	0.543	1.161	2.045
H13	-0.543	-1.161	-2.045
H14	-0.543	-1.161	2.045

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3726	1.5225	2.8191	2.4400	1.4586	1.0991	2.6284	3.2112	2.1474	3.3012	1.0920	3.7990	2.1741
C2	2.3726		2.8191	1.5225	2.4400	1.4586	2.6284	1.0991	2.1474	3.2112	1.0920	3.3012	2.1741	3.7990
C3	1.5225	2.8191		2.3726	1.4586	2.4400	2.1474	3.2112	2.6284	1.0991	3.7990	2.1741	3.3012	1.0920
C4	2.8191	1.5225	2.3726		1.4586	2.4400	3.2112	2.1474	1.0991	2.6284	2.1741	3.7990	1.0920	3.3012
O5	2.4400	2.4400	1.4586	1.4586		2.8662	2.6838	2.6838	2.1097	2.1097	3.3978	3.3978	2.0528	2.0528
O6	1.4586	1.4586	2.4400	2.4400	2.8662		2.1097	2.1097	2.6838	2.6838	2.0528	2.0528	3.3978	3.3978
H7	1.0991	2.6284	2.1474	3.2112	2.6838	2.1097		2.4025	3.8849	3.0529	3.6121	1.7942	3.9973	2.4800
H8	2.6284	1.0991	3.2112	2.1474	2.6838	2.1097	2.4025		3.0529	3.8849	1.7942	3.6121	2.4800	3.9973
H9	3.2112	2.1474	2.6284	1.0991	2.1097	2.6838	3.8849	3.0529		2.4025	2.4800	3.9973	1.7942	3.6121
H10	2.1474	3.2112	1.0991	2.6284	2.1097	2.6838	3.0529	3.8849	2.4025		3.9973	2.4800	3.6121	1.7942
H11	3.3012	1.0920	3.7990	2.1741	3.3978	2.0528	3.6121	1.7942	2.4800	3.9973		4.0908	2.5628	4.8273
H12	1.0920	3.3012	2.1741	3.7990	3.3978	2.0528	1.7942	3.6121	3.9973	2.4800	4.0908		4.8273	2.5628
H13	3.7990	2.1741	3.3012	1.0920	2.0528	3.3978	3.9973	2.4800	1.7942	3.6121	2.5628	4.8273		4.0908
H14	2.1741	3.7990	1.0920	3.3012	2.0528	3.3978	2.4800	3.9973	3.6121	1.7942	4.8273	2.5628	4.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	109.850	C1	C3	H10	108.921
C1	C3	H14	111.456	C1	O6	C2	108.843
C2	C4	O5	109.850	C2	C4	H9	108.921
C2	C4	H13	111.456	C3	C1	O6	109.850
C3	C1	H7	108.921	C3	C1	H12	111.456
C3	O5	C4	108.843	C4	C2	O6	109.850
C4	C2	H8	108.921	C4	C2	H11	111.456
O5	C3	H10	110.356	O5	C3	H14	106.305
O5	C4	H9	110.356	O5	C4	H13	106.305
O6	C1	H7	110.356	O6	C1	H12	106.305
O6	C2	H8	110.356	O6	C2	H11	106.305
H7	C1	H12	109.938	H8	C2	H11	109.938
H9	C4	H13	109.938	H10	C3	H14	109.938

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

using model chemistry: mPW1PW91/3-21G

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	-0.206
2	C	-0.206
3	C	-0.206
4	C	-0.206
5	O	-0.481
6	O	-0.481
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.230
12	H	0.230
13	H	0.230
14	H	0.230

<r²>	141.619
(<r²>)^1/2	11.900

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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