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	hartrees
Energy at 0K	-302.279402
Energy at 298.15K	-302.290448
Nuclear repulsion energy	257.729966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3142	1.96
2	A'	3480	3093	7.93
3	A'	3452	3069	4.09
4	A'	3413	3034	1.10
5	A'	3341	2970	19.01
6	A'	3274	2910	30.60
7	A'	1705	1516	0.69
8	A'	1688	1501	0.32
9	A'	1674	1488	4.31
10	A'	1560	1386	32.54
11	A'	1429	1270	3.54
12	A'	1292	1149	8.14
13	A'	1264	1124	23.67
14	A'	1177	1046	1.22
15	A'	1045	929	14.55
16	A'	986	877	1.37
17	A'	918	816	0.70
18	A'	656	583	4.00
19	A'	501	445	1.48
20	A'	439	391	8.42
21	A'	245	218	0.97
22	A"	3478	3092	1.46
23	A"	3340	2969	9.96
24	A"	1698	1509	1.24
25	A"	1569	1395	21.79
26	A"	1537	1366	4.26
27	A"	1482	1317	8.19
28	A"	1429	1270	0.53
29	A"	1356	1205	14.07
30	A"	1314	1168	0.01
31	A"	1260	1120	17.48
32	A"	1137	1011	9.96
33	A"	1000	889	4.27
34	A"	992	882	0.11
35	A"	500	444	2.88
36	A"	275	245	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.674	-1.183	0.000
O2	0.026	-0.804	1.227
O3	0.026	-0.804	-1.227
C4	0.026	0.663	1.272
C5	0.026	0.663	-1.272
C6	0.709	1.277	0.000
H7	-0.719	-2.298	0.000
H8	-1.722	-0.771	0.000
H9	0.577	0.950	2.193
H10	-1.016	1.056	1.354
H11	0.577	0.950	-2.193
H12	-1.016	1.056	-1.354
H13	1.785	1.025	0.000
H14	0.604	2.377	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4623	1.4623	2.3489	2.3489	2.8221	1.1154	1.1257	3.3050	2.6392	3.3050	2.6392	3.3050	3.7830
O2	1.4623		2.4533	1.4683	2.8974	2.5102	2.0713	2.1355	2.0769	2.1362	3.8823	3.3476	2.8186	3.4583
O3	1.4623	2.4533		2.8974	1.4683	2.5102	2.0713	2.1355	3.8823	3.3476	2.0769	2.1362	2.8186	3.4583
C4	2.3489	1.4683	2.8974		2.5432	1.5684	3.3077	2.5943	1.1108	1.1167	3.5195	2.8520	2.2005	2.2110
C5	2.3489	2.8974	1.4683	2.5432		1.5684	3.3077	2.5943	3.5195	2.8520	1.1108	1.1167	2.2005	2.2110
C6	2.8221	2.5102	2.5102	1.5684	1.5684		3.8491	3.1787	2.2209	2.2042	2.2209	2.2042	1.1050	1.1056
H7	1.1154	2.0713	2.0713	3.3077	3.3077	3.8491		1.8263	4.1273	3.6292	4.1273	3.6292	4.1605	4.8586
H8	1.1257	2.1355	2.1355	2.5943	2.5943	3.1787	1.8263		3.6131	2.3815	3.6131	2.3815	3.9401	3.9147
H9	3.3050	2.0769	3.8823	1.1108	3.5195	2.2209	4.1273	3.6131		1.8034	4.3854	3.8894	2.5048	2.6164
H10	2.6392	2.1362	3.3476	1.1167	2.8520	2.2042	3.6292	2.3815	1.8034		3.8894	2.7078	3.1115	2.4908
H11	3.3050	3.8823	2.0769	3.5195	1.1108	2.2209	4.1273	3.6131	4.3854	3.8894		1.8034	2.5048	2.6164
H12	2.6392	3.3476	2.1362	2.8520	1.1167	2.2042	3.6292	2.3815	3.8894	2.7078	1.8034		3.1115	2.4908
H13	3.3050	2.8186	2.8186	2.2005	2.2005	1.1050	4.1605	3.9401	2.5048	3.1115	2.5048	3.1115		1.7953
H14	3.7830	3.4583	3.4583	2.2110	2.2110	1.1056	4.8586	3.9147	2.6164	2.4908	2.6164	2.4908	1.7953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	106.546	C1	O3	C5	106.546
O2	C1	O3	114.031	O2	C1	H7	106.155
O2	C1	H8	110.532	O2	C4	C6	111.463
O2	C4	H9	106.451	O2	C4	H10	110.727
O3	C1	H7	106.155	O3	C1	H8	110.532
O3	C5	C6	111.463	O3	C5	H11	106.451
O3	C5	H12	110.727	C4	C6	C5	108.346
C4	C6	H13	109.579	C4	C6	H14	110.358
C5	C6	H13	109.579	C5	C6	H14	110.358
C6	C4	H9	110.821	C6	C4	H10	109.194
C6	C5	H11	110.821	C6	C5	H12	109.194
H7	C1	H8	109.156	H9	C4	H10	108.112
H11	C5	H12	108.112	H13	C6	H14	108.609

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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