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	hartrees
Energy at 0K	-306.869419
Energy at 298.15K	-306.880846
Nuclear repulsion energy	265.516502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3028	31.66
2	A'	3134	2993	29.49
3	A'	3120	2980	24.61
4	A'	3065	2927	19.54
5	A'	3006	2871	105.63
6	A'	2967	2834	66.54
7	A'	1558	1488	5.21
8	A'	1540	1471	0.49
9	A'	1506	1439	7.17
10	A'	1446	1381	20.13
11	A'	1350	1289	6.57
12	A'	1249	1193	131.61
13	A'	1223	1168	58.74
14	A'	1141	1090	9.90
15	A'	1037	991	42.23
16	A'	946	904	10.05
17	A'	872	832	9.74
18	A'	670	640	5.51
19	A'	495	472	1.24
20	A'	454	434	11.78
21	A'	274	261	1.89
22	A"	3131	2990	41.45
23	A"	2999	2864	19.32
24	A"	1540	1471	5.70
25	A"	1480	1413	15.57
26	A"	1421	1357	0.87
27	A"	1397	1334	0.03
28	A"	1370	1309	2.21
29	A"	1290	1232	41.13
30	A"	1261	1205	0.03
31	A"	1152	1100	74.25
32	A"	1069	1021	48.95
33	A"	948	906	14.72
34	A"	922	881	0.27
35	A"	472	451	6.81
36	A"	279	267	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.623	-1.194	0.000
O2	0.016	-0.763	1.168
O3	0.016	-0.763	-1.168
C4	0.016	0.656	1.239
C5	0.016	0.656	-1.239
C6	0.690	1.242	0.000
H7	-0.586	-2.284	0.000
H8	-1.673	-0.843	0.000
H9	0.543	0.920	2.160
H10	-1.023	1.021	1.319
H11	0.543	0.920	-2.160
H12	-1.023	1.021	-1.319
H13	1.748	0.957	0.000
H14	0.624	2.338	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3995	1.3995	2.3166	2.3166	2.7678	1.0905	1.1072	3.2399	2.6095	3.2399	2.6095	3.2018	3.7461
O2	1.3995		2.3356	1.4200	2.7937	2.4159	2.0105	2.0550	2.0233	2.0700	3.7661	3.2321	2.7057	3.3685
O3	1.3995	2.3356		2.7937	1.4200	2.4159	2.0105	2.0550	3.7661	3.2321	2.0233	2.0700	2.7057	3.3685
C4	2.3166	1.4200	2.7937		2.4783	1.5276	3.2467	2.5754	1.0935	1.1042	3.4498	2.7851	2.1512	2.1761
C5	2.3166	2.7937	1.4200	2.4783		1.5276	3.2467	2.5754	3.4498	2.7851	1.0935	1.1042	2.1512	2.1761
C6	2.7678	2.4159	2.4159	1.5276	1.5276		3.7502	3.1511	2.1887	2.1731	2.1887	2.1731	1.0962	1.0979
H7	1.0905	2.0105	2.0105	3.2467	3.2467	3.7502		1.8053	4.0261	3.5858	4.0261	3.5858	3.9943	4.7781
H8	1.1072	2.0550	2.0550	2.5754	2.5754	3.1511	1.8053		3.5615	2.3742	3.5615	2.3742	3.8656	3.9234
H9	3.2399	2.0233	3.7661	1.0935	3.4498	2.1887	4.0261	3.5615		1.7805	4.3198	3.8165	2.4737	2.5849
H10	2.6095	2.0700	3.2321	1.1042	2.7851	2.1731	3.5858	2.3742	1.7805		3.8165	2.6380	3.0699	2.4871
H11	3.2399	3.7661	2.0233	3.4498	1.0935	2.1887	4.0261	3.5615	4.3198	3.8165		1.7805	2.4737	2.5849
H12	2.6095	3.2321	2.0700	2.7851	1.1042	2.1731	3.5858	2.3742	3.8165	2.6380	1.7805		3.0699	2.4871
H13	3.2018	2.7057	2.7057	2.1512	2.1512	1.0962	3.9943	3.8656	2.4737	3.0699	2.4737	3.0699		1.7810
H14	3.7461	3.3685	3.3685	2.1761	2.1761	1.0979	4.7781	3.9234	2.5849	2.4871	2.5849	2.4871	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.489	C1	O3	C5	110.489
O2	C1	O3	113.113	O2	C1	H7	107.035
O2	C1	H8	109.570	O2	C4	C6	110.037
O2	C4	H9	106.491	O2	C4	H10	109.542
O3	C1	H7	107.035	O3	C1	H8	109.570
O3	C5	C6	110.037	O3	C5	H11	106.491
O3	C5	H12	109.542	C4	C6	C5	108.417
C4	C6	H13	109.032	C4	C6	H14	110.899
C5	C6	H13	109.032	C5	C6	H14	110.899
C6	C4	H9	112.171	C6	C4	H10	110.282
C6	C5	H11	112.171	C6	C5	H12	110.282
H7	C1	H8	110.459	H9	C4	H10	108.215
H11	C5	H12	108.215	H13	C6	H14	108.526

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)

using model chemistry: CCD/6-311G*

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 (1,3-Dioxane)

using model chemistry: CCD/6-311G*

States and conformations

All results from a given calculation for C₄H₈O₂ (1,3-Dioxane)