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	hartrees
Energy at 0K	-307.004857
Energy at 298.15K	-307.016272
Nuclear repulsion energy	265.866752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3037	29.23
2	A'	3170	3007	27.43
3	A'	3161	2999	16.83
4	A'	3097	2938	17.66
5	A'	3032	2876	100.51
6	A'	2984	2830	77.62
7	A'	1534	1455	5.33
8	A'	1520	1441	0.10
9	A'	1483	1406	7.01
10	A'	1436	1362	18.42
11	A'	1344	1275	5.87
12	A'	1230	1167	94.83
13	A'	1208	1146	84.92
14	A'	1130	1072	12.97
15	A'	1025	973	39.61
16	A'	944	896	8.87
17	A'	866	821	11.66
18	A'	659	625	5.22
19	A'	485	460	1.44
20	A'	458	434	9.43
21	A'	277	263	1.79
22	A"	3166	3003	37.46
23	A"	3025	2869	18.66
24	A"	1520	1442	5.05
25	A"	1471	1396	12.95
26	A"	1412	1340	1.05
27	A"	1385	1314	0.12
28	A"	1362	1292	1.85
29	A"	1278	1212	34.29
30	A"	1254	1190	0.05
31	A"	1118	1060	59.84
32	A"	1058	1004	69.35
33	A"	938	890	19.01
34	A"	917	870	0.00
35	A"	465	441	6.27
36	A"	281	266	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.630	-1.184	0.000
O2	0.016	-0.764	1.171
O3	0.016	-0.764	-1.171
C4	0.016	0.656	1.233
C5	0.016	0.656	-1.233
C6	0.700	1.231	0.000
H7	-0.612	-2.272	0.000
H8	-1.669	-0.806	0.000
H9	0.532	0.927	2.155
H10	-1.022	1.023	1.290
H11	0.532	0.927	-2.155
H12	-1.022	1.023	-1.290
H13	1.749	0.923	0.000
H14	0.649	2.326	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4017	1.4017	2.3078	2.3078	2.7578	1.0880	1.1057	3.2334	2.5869	3.2334	2.5869	3.1780	3.7357
O2	1.4017		2.3423	1.4219	2.7927	2.4131	2.0097	2.0521	2.0241	2.0703	3.7674	3.2141	2.6875	3.3645
O3	1.4017	2.3423		2.7927	1.4219	2.4131	2.0097	2.0521	3.7674	3.2141	2.0241	2.0703	2.6875	3.3645
C4	2.3078	1.4219	2.7927		2.4667	1.5233	3.2389	2.5492	1.0909	1.1022	3.4385	2.7532	2.1439	2.1700
C5	2.3078	2.7927	1.4219	2.4667		1.5233	3.2389	2.5492	3.4385	2.7532	1.0909	1.1022	2.1439	2.1700
C6	2.7578	2.4131	2.4131	1.5233	1.5233		3.7412	3.1249	2.1832	2.1619	2.1832	2.1619	1.0932	1.0954
H7	1.0880	2.0097	2.0097	3.2389	3.2389	3.7412		1.8074	4.0237	3.5628	4.0237	3.5628	3.9726	4.7675
H8	1.1057	2.0521	2.0521	2.5492	2.5492	3.1249	1.8074		3.5348	2.3304	3.5348	2.3304	3.8305	3.8963
H9	3.2334	2.0241	3.7674	1.0909	3.4385	2.1832	4.0237	3.5348		1.7811	4.3107	3.7810	2.4752	2.5718
H10	2.5869	2.0703	3.2141	1.1022	2.7532	2.1619	3.5628	2.3304	1.7811		3.7810	2.5805	3.0582	2.4805
H11	3.2334	3.7674	2.0241	3.4385	1.0909	2.1832	4.0237	3.5348	4.3107	3.7810		1.7811	2.4752	2.5718
H12	2.5869	3.2141	2.0703	2.7532	1.1022	2.1619	3.5628	2.3304	3.7810	2.5805	1.7811		3.0582	2.4805
H13	3.1780	2.6875	2.6875	2.1439	2.1439	1.0932	3.9726	3.8305	2.4752	3.0582	2.4752	3.0582		1.7826
H14	3.7357	3.3645	3.3645	2.1700	2.1700	1.0954	4.7675	3.8963	2.5718	2.4805	2.5718	2.4805	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.633	C1	O3	C5	109.633
O2	C1	O3	113.337	O2	C1	H7	106.976
O2	C1	H8	109.287	O2	C4	C6	109.989
O2	C4	H9	106.572	O2	C4	H10	109.566
O3	C1	H7	106.976	O3	C1	H8	109.287
O3	C5	C6	109.989	O3	C5	H11	106.572
O3	C5	H12	109.566	C4	C6	C5	108.124
C4	C6	H13	108.934	C4	C6	H14	110.865
C5	C6	H13	108.934	C5	C6	H14	110.865
C6	C4	H9	112.200	C6	C4	H10	109.823
C6	C5	H11	112.200	C6	C5	H12	109.823
H7	C1	H8	110.953	H9	C4	H10	108.612
H11	C5	H12	108.612	H13	C6	H14	109.074

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

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G**

States and conformations

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