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	hartrees
Energy at 0K	-306.333241
Energy at 298.15K	-306.344409
Nuclear repulsion energy	258.781843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3040	21.63
2	A'	3121	2995	21.87
3	A'	3089	2964	24.11
4	A'	3033	2910	20.24
5	A'	2987	2866	89.78
6	A'	2962	2842	53.57
7	A'	1563	1500	7.30
8	A'	1545	1482	0.42
9	A'	1533	1471	4.37
10	A'	1423	1365	13.88
11	A'	1313	1260	2.57
12	A'	1214	1165	9.86
13	A'	1154	1107	99.51
14	A'	1099	1055	31.04
15	A'	991	951	50.60
16	A'	901	864	1.78
17	A'	822	789	13.96
18	A'	635	609	7.99
19	A'	479	460	1.26
20	A'	405	389	16.26
21	A'	260	250	4.03
22	A"	3118	2992	32.00
23	A"	2982	2861	16.57
24	A"	1548	1486	1.46
25	A"	1445	1387	6.06
26	A"	1417	1359	2.19
27	A"	1396	1340	2.15
28	A"	1312	1259	0.43
29	A"	1269	1217	16.15
30	A"	1222	1173	5.25
31	A"	1078	1034	9.93
32	A"	1025	984	83.66
33	A"	926	889	12.77
34	A"	853	818	14.27
35	A"	452	434	11.29
36	A"	246	236	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.632	-1.262	0.000
O2	0.013	-0.778	1.206
O3	0.013	-0.778	-1.206
C4	0.013	0.698	1.263
C5	0.013	0.698	-1.263
C6	0.698	1.266	0.000
H7	-0.528	-2.349	0.000
H8	-1.697	-0.953	0.000
H9	0.551	0.953	2.185
H10	-1.031	1.060	1.340
H11	0.551	0.953	-2.185
H12	-1.031	1.060	-1.340
H13	1.757	0.961	0.000
H14	0.656	2.370	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4509	1.4509	2.4187	2.4187	2.8568	1.0927	1.1091	3.3281	2.7101	3.3281	2.7101	3.2627	3.8530
O2	1.4509		2.4123	1.4772	2.8766	2.4710	2.0530	2.1005	2.0601	2.1187	3.8451	3.3096	2.7419	3.4320
O3	1.4509	2.4123		2.8766	1.4772	2.4710	2.0530	2.1005	3.8451	3.3096	2.0601	2.1187	2.7419	3.4320
C4	2.4187	1.4772	2.8766		2.5256	1.5451	3.3423	2.6916	1.0972	1.1082	3.4984	2.8278	2.1687	2.1916
C5	2.4187	2.8766	1.4772	2.5256		1.5451	3.3423	2.6916	3.4984	2.8278	1.0972	1.1082	2.1687	2.1916
C6	2.8568	2.4710	2.4710	1.5451	1.5451		3.8179	3.2656	2.2120	2.1975	2.2120	2.1975	1.1017	1.1041
H7	1.0927	2.0530	2.0530	3.3423	3.3423	3.8179		1.8218	4.1037	3.6976	4.1037	3.6976	4.0215	4.8651
H8	1.1091	2.1005	2.1005	2.6916	2.6916	3.2656	1.8218		3.6686	2.5081	3.6686	2.5081	3.9486	4.0714
H9	3.3281	2.0601	3.8451	1.0972	3.4984	2.2120	4.1037	3.6686		1.7964	4.3694	3.8648	2.4955	2.6060
H10	2.7101	2.1187	3.3096	1.1082	2.8278	2.1975	3.6976	2.5081	1.7964		3.8648	2.6799	3.0947	2.5211
H11	3.3281	3.8451	2.0601	3.4984	1.0972	2.2120	4.1037	3.6686	4.3694	3.8648		1.7964	2.4955	2.6060
H12	2.7101	3.3096	2.1187	2.8278	1.1082	2.1975	3.6976	2.5081	3.8648	2.6799	1.7964		3.0947	2.5211
H13	3.2627	2.7419	2.7419	2.1687	2.1687	1.1017	4.0215	3.9486	2.4955	3.0947	2.4955	3.0947		1.7883
H14	3.8530	3.4320	3.4320	2.1916	2.1916	1.1041	4.8651	4.0714	2.6060	2.5211	2.6060	2.5211	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.382	C1	O3	C5	111.382
O2	C1	O3	112.472	O2	C1	H7	106.787
O2	C1	H8	109.550	O2	C4	C6	109.666
O2	C4	H9	105.350	O2	C4	H10	109.237
O3	C1	H7	106.787	O3	C1	H8	109.550
O3	C5	C6	109.666	O3	C5	H11	105.350
O3	C5	H12	109.237	C4	C6	C5	109.626
C4	C6	H13	108.885	C4	C6	H14	110.534
C5	C6	H13	108.885	C5	C6	H14	110.534
C6	C4	H9	112.578	C6	C4	H10	110.752
C6	C5	H11	112.578	C6	C5	H12	110.752
H7	C1	H8	111.672	H9	C4	H10	109.084
H11	C5	H12	109.084	H13	C6	H14	108.333

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

using model chemistry: CCD/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 (1,3-Dioxane)

using model chemistry: CCD/6-31G

States and conformations

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