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	hartrees
Energy at 0K	-306.819133
Energy at 298.15K	-306.830523
Nuclear repulsion energy	264.919247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3026	36.10
2	A'	3186	2999	33.97
3	A'	3174	2988	21.32
4	A'	3116	2933	20.65
5	A'	3054	2875	103.81
6	A'	3014	2838	64.69
7	A'	1576	1484	4.38
8	A'	1559	1468	0.46
9	A'	1528	1439	3.68
10	A'	1456	1370	30.27
11	A'	1351	1272	4.78
12	A'	1247	1174	61.53
13	A'	1220	1148	119.35
14	A'	1142	1075	13.83
15	A'	1031	971	37.70
16	A'	946	890	7.79
17	A'	870	819	12.36
18	A'	662	623	6.06
19	A'	494	465	0.71
20	A'	448	421	11.08
21	A'	272	256	2.10
22	A"	3181	2995	44.22
23	A"	3046	2868	19.56
24	A"	1557	1466	1.20
25	A"	1485	1398	22.91
26	A"	1433	1349	0.04
27	A"	1406	1324	0.00
28	A"	1365	1285	1.69
29	A"	1292	1216	30.01
30	A"	1258	1184	1.25
31	A"	1134	1067	72.05
32	A"	1066	1004	57.99
33	A"	943	888	14.93
34	A"	925	871	0.71
35	A"	466	439	7.91
36	A"	272	256	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.201	0.000
O2	0.016	-0.765	1.173
O3	0.016	-0.765	-1.173
C4	0.016	0.662	1.239
C5	0.016	0.662	-1.239
C6	0.693	1.241	0.000
H7	-0.593	-2.287	0.000
H8	-1.673	-0.847	0.000
H9	0.539	0.928	2.156
H10	-1.018	1.029	1.310
H11	0.539	0.928	-2.156
H12	-1.018	1.029	-1.310
H13	1.746	0.954	0.000
H14	0.630	2.333	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4082	1.4082	2.3281	2.3281	2.7770	1.0864	1.1024	3.2475	2.6148	3.2475	2.6148	3.2066	3.7511
O2	1.4082		2.3465	1.4284	2.8027	2.4209	2.0154	2.0586	2.0265	2.0752	3.7718	3.2332	2.7060	3.3691
O3	1.4082	2.3465		2.8027	1.4284	2.4209	2.0154	2.0586	3.7718	3.2332	2.0265	2.0752	2.7060	3.3691
C4	2.3281	1.4284	2.8027		2.4781	1.5262	3.2554	2.5815	1.0890	1.0995	3.4458	2.7750	2.1473	2.1690
C5	2.3281	2.8027	1.4284	2.4781		1.5262	3.2554	2.5815	3.4458	2.7750	1.0890	1.0995	2.1473	2.1690
C6	2.7770	2.4209	2.4209	1.5262	1.5262		3.7549	3.1556	2.1845	2.1650	2.1845	2.1650	1.0911	1.0933
H7	1.0864	2.0154	2.0154	3.2554	3.2554	3.7549		1.8002	4.0328	3.5899	4.0328	3.5899	3.9961	4.7784
H8	1.1024	2.0586	2.0586	2.5815	2.5815	3.1556	1.8002		3.5627	2.3794	3.5627	2.3794	3.8638	3.9257
H9	3.2475	2.0265	3.7718	1.0890	3.4458	2.1845	4.0328	3.5627		1.7751	4.3129	3.8012	2.4711	2.5753
H10	2.6148	2.0752	3.2332	1.0995	2.7750	2.1650	3.5899	2.3794	1.7751		3.8012	2.6197	3.0589	2.4760
H11	3.2475	3.7718	2.0265	3.4458	1.0890	2.1845	4.0328	3.5627	4.3129	3.8012		1.7751	2.4711	2.5753
H12	2.6148	3.2332	2.0752	2.7750	1.0995	2.1650	3.5899	2.3794	3.8012	2.6197	1.7751		3.0589	2.4760
H13	3.2066	2.7060	2.7060	2.1473	2.1473	1.0911	3.9961	3.8638	2.4711	3.0589	2.4711	3.0589		1.7737
H14	3.7511	3.3691	3.3691	2.1690	2.1690	1.0933	4.7784	3.9257	2.5753	2.4760	2.5753	2.4760	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.319	C1	O3	C5	110.319
O2	C1	O3	112.854	O2	C1	H7	107.079
O2	C1	H8	109.560	O2	C4	C6	110.001
O2	C4	H9	106.439	O2	C4	H10	109.666
O3	C1	H7	107.079	O3	C1	H8	109.560
O3	C5	C6	110.001	O3	C5	H11	106.439
O3	C5	H12	109.666	C4	C6	C5	108.559
C4	C6	H13	109.128	C4	C6	H14	110.708
C5	C6	H13	109.128	C5	C6	H14	110.708
C6	C4	H9	112.222	C6	C4	H10	110.023
C6	C5	H11	112.222	C6	C5	H12	110.023
H7	C1	H8	110.662	H9	C4	H10	108.402
H11	C5	H12	108.402	H13	C6	H14	108.581

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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