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	hartrees
Energy at 0K	-307.775926
Energy at 298.15K	-307.787122
Nuclear repulsion energy	264.218974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3083	2980	0.00
2	A_g	2972	2873	0.00
3	A_g	1495	1445	0.00
4	A_g	1417	1370	0.00
5	A_g	1327	1283	0.00
6	A_g	1148	1109	0.00
7	A_g	1018	984	0.00
8	A_g	844	816	0.00
9	A_g	438	423	0.00
10	A_g	410	396	0.00
11	A_u	3081	2978	97.73
12	A_u	2965	2866	48.65
13	A_u	1482	1433	0.80
14	A_u	1389	1342	15.82
15	A_u	1281	1239	38.90
16	A_u	1136	1098	177.92
17	A_u	1107	1070	12.87
18	A_u	893	863	20.17
19	A_u	246	237	0.82
20	B_g	3081	2978	0.00
21	B_g	2978	2878	0.00
22	B_g	1482	1433	0.00
23	B_g	1363	1317	0.00
24	B_g	1238	1197	0.00
25	B_g	1130	1092	0.00
26	B_g	861	832	0.00
27	B_g	491	475	0.00
28	B_u	3082	2979	48.35
29	B_u	2983	2883	174.57
30	B_u	1490	1440	12.20
31	B_u	1411	1364	2.20
32	B_u	1316	1272	10.96
33	B_u	1065	1029	9.76
34	B_u	884	855	68.33
35	B_u	613	592	13.94
36	B_u	261	253	17.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	1.172
C2	0.000	0.760	-1.172
C3	0.000	-0.760	1.172
C4	0.000	-0.760	-1.172
O5	-0.631	-1.262	0.000
O6	0.631	1.262	0.000
H7	-1.033	1.129	1.229
H8	-1.033	1.129	-1.229
H9	1.033	-1.129	-1.229
H10	1.033	-1.129	1.229
H11	0.559	1.150	-2.023
H12	0.559	1.150	2.023
H13	-0.559	-1.150	-2.023
H14	-0.559	-1.150	2.023

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3447	1.5194	2.7940	2.4209	1.4230	1.0981	2.6397	3.2247	2.1532	3.2671	1.0901	3.7643	2.1644
C2	2.3447		2.7940	1.5194	2.4209	1.4230	2.6397	1.0981	2.1532	3.2247	1.0901	3.2671	2.1644	3.7643
C3	1.5194	2.7940		2.3447	1.4230	2.4209	2.1532	3.2247	2.6397	1.0981	3.7643	2.1644	3.2671	1.0901
C4	2.7940	1.5194	2.3447		1.4230	2.4209	3.2247	2.1532	1.0981	2.6397	2.1644	3.7643	1.0901	3.2671
O5	2.4209	2.4209	1.4230	1.4230		2.8221	2.7183	2.7183	2.0723	2.0723	3.3658	3.3658	2.0270	2.0270
O6	1.4230	1.4230	2.4209	2.4209	2.8221		2.0723	2.0723	2.7183	2.7183	2.0270	2.0270	3.3658	3.3658
H7	1.0981	2.6397	2.1532	3.2247	2.7183	2.0723		2.4575	3.9246	3.0599	3.6202	1.7790	3.9989	2.4597
H8	2.6397	1.0981	3.2247	2.1532	2.7183	2.0723	2.4575		3.0599	3.9246	1.7790	3.6202	2.4597	3.9989
H9	3.2247	2.1532	2.6397	1.0981	2.0723	2.7183	3.9246	3.0599		2.4575	2.4597	3.9989	1.7790	3.6202
H10	2.1532	3.2247	1.0981	2.6397	2.0723	2.7183	3.0599	3.9246	2.4575		3.9989	2.4597	3.6202	1.7790
H11	3.2671	1.0901	3.7643	2.1644	3.3658	2.0270	3.6202	1.7790	2.4597	3.9989		4.0454	2.5583	4.7865
H12	1.0901	3.2671	2.1644	3.7643	3.3658	2.0270	1.7790	3.6202	3.9989	2.4597	4.0454		4.7865	2.5583
H13	3.7643	2.1644	3.2671	1.0901	2.0270	3.3658	3.9989	2.4597	1.7790	3.6202	2.5583	4.7865		4.0454
H14	2.1644	3.7643	1.0901	3.2671	2.0270	3.3658	2.4597	3.9989	3.6202	1.7790	4.7865	2.5583	4.0454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.681	C1	C3	H10	109.647
C1	C3	H14	111.004	C1	O6	C2	110.953
C2	C4	O5	110.681	C2	C4	H9	109.647
C2	C4	H13	111.004	C3	C1	O6	110.681
C3	C1	H7	109.647	C3	C1	H12	111.004
C3	O5	C4	110.953	C4	C2	O6	110.681
C4	C2	H8	109.647	C4	C2	H11	111.004
O5	C3	H10	109.901	O5	C3	H14	106.780
O5	C4	H9	109.901	O5	C4	H13	106.780
O6	C1	H7	109.901	O6	C1	H12	106.780
O6	C2	H8	109.901	O6	C2	H11	106.780
H7	C1	H12	108.772	H8	C2	H11	108.772
H9	C4	H13	108.772	H10	C3	H14	108.772

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	0.013	0.075
2	C	0.013	0.075
3	C	0.013	0.055
4	C	0.013	0.055
5	O	-0.312	-0.347
6	O	-0.312	-0.356
7	H	0.055	0.051
8	H	0.055	0.051
9	H	0.055	0.056
10	H	0.055	0.056
11	H	0.088	0.055
12	H	0.088	0.055
13	H	0.088	0.059
14	H	0.088	0.059

	x	y	z
x	7.191	-0.167	0.000
y	-0.167	7.608	0.000
z	0.000	0.000	9.208

<r²>	140.075
(<r²>)^1/2	11.835

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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