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	hartrees
Energy at 0K	-307.697860
Energy at 298.15K	-307.708959
HF Energy	-307.697860
Nuclear repulsion energy	264.073004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2978	0.00
2	A_g	2970	2866	0.00
3	A_g	1498	1446	0.00
4	A_g	1421	1371	0.00
5	A_g	1330	1284	0.00
6	A_g	1143	1103	0.00
7	A_g	1020	984	0.00
8	A_g	848	818	0.00
9	A_g	421	406	0.00
10	A_g	399	385	0.00
11	A_u	3084	2976	102.10
12	A_u	2964	2860	48.56
13	A_u	1485	1433	0.01
14	A_u	1389	1340	21.07
15	A_u	1279	1234	40.17
16	A_u	1140	1100	171.09
17	A_u	1106	1067	7.11
18	A_u	891	860	16.14
19	A_u	239	231	0.85
20	B_g	3084	2976	0.00
21	B_g	2975	2871	0.00
22	B_g	1483	1432	0.00
23	B_g	1356	1308	0.00
24	B_g	1233	1190	0.00
25	B_g	1128	1089	0.00
26	B_g	857	827	0.00
27	B_g	473	456	0.00
28	B_u	3085	2977	61.09
29	B_u	2979	2875	173.88
30	B_u	1492	1440	8.96
31	B_u	1410	1361	5.78
32	B_u	1318	1272	10.87
33	B_u	1060	1023	9.67
34	B_u	890	859	60.49
35	B_u	584	564	11.57
36	B_u	257	248	14.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	1.167
C2	0.000	0.762	-1.167
C3	0.000	-0.762	1.167
C4	0.000	-0.762	-1.167
O5	-0.645	-1.259	0.000
O6	0.645	1.259	0.000
H7	-1.038	1.132	1.214
H8	-1.038	1.132	-1.214
H9	1.038	-1.132	-1.214
H10	1.038	-1.132	1.214
H11	0.558	1.158	-2.021
H12	0.558	1.158	2.021
H13	-0.558	-1.158	-2.021
H14	-0.558	-1.158	2.021

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3330	1.5246	2.7870	2.4212	1.4226	1.1026	2.6227	3.2141	2.1606	3.2597	1.0942	3.7624	2.1743
C2	2.3330		2.7870	1.5246	2.4212	1.4226	2.6227	1.1026	2.1606	3.2141	1.0942	3.2597	2.1743	3.7624
C3	1.5246	2.7870		2.3330	1.4226	2.4212	2.1606	3.2141	2.6227	1.1026	3.7624	2.1743	3.2597	1.0942
C4	2.7870	1.5246	2.3330		1.4226	2.4212	3.2141	2.1606	1.1026	2.6227	2.1743	3.7624	1.0942	3.2597
O5	2.4212	2.4212	1.4226	1.4226		2.8293	2.7100	2.7100	2.0787	2.0787	3.3721	3.3721	2.0250	2.0250
O6	1.4226	1.4226	2.4212	2.4212	2.8293		2.0787	2.0787	2.7100	2.7100	2.0250	2.0250	3.3721	3.3721
H7	1.1026	2.6227	2.1606	3.2141	2.7100	2.0787		2.4272	3.9148	3.0715	3.6065	1.7882	3.9918	2.4750
H8	2.6227	1.1026	3.2141	2.1606	2.7100	2.0787	2.4272		3.0715	3.9148	1.7882	3.6065	2.4750	3.9918
H9	3.2141	2.1606	2.6227	1.1026	2.0787	2.7100	3.9148	3.0715		2.4272	2.4750	3.9918	1.7882	3.6065
H10	2.1606	3.2141	1.1026	2.6227	2.0787	2.7100	3.0715	3.9148	2.4272		3.9918	2.4750	3.6065	1.7882
H11	3.2597	1.0942	3.7624	2.1743	3.3721	2.0250	3.6065	1.7882	2.4750	3.9918		4.0412	2.5704	4.7894
H12	1.0942	3.2597	2.1743	3.7624	3.3721	2.0250	1.7882	3.6065	3.9918	2.4750	4.0412		4.7894	2.5704
H13	3.7624	2.1743	3.2597	1.0942	2.0250	3.3721	3.9918	2.4750	1.7882	3.6065	2.5704	4.7894		4.0412
H14	2.1743	3.7624	1.0942	3.2597	2.0250	3.3721	2.4750	3.9918	3.6065	1.7882	4.7894	2.5704	4.0412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.431	C1	C3	H10	109.603
C1	C3	H14	111.190	C1	O6	C2	110.166
C2	C4	O5	110.431	C2	C4	H9	109.603
C2	C4	H13	111.190	C3	C1	O6	110.431
C3	C1	H7	109.603	C3	C1	H12	111.190
C3	O5	C4	110.166	C4	C2	O6	110.431
C4	C2	H8	109.603	C4	C2	H11	111.190
O5	C3	H10	110.170	O5	C3	H14	106.415
O5	C4	H9	110.170	O5	C4	H13	106.415
O6	C1	H7	110.170	O6	C1	H12	106.415
O6	C2	H8	110.170	O6	C2	H11	106.415
H7	C1	H12	108.980	H8	C2	H11	108.980
H9	C4	H13	108.980	H10	C3	H14	108.980

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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