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	hartrees
Energy at 0K	-304.732752
Energy at 298.15K	-304.743952
Nuclear repulsion energy	259.120885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3041	28.66
2	A'	3174	3020	20.79
3	A'	3163	3009	12.42
4	A'	3107	2955	13.22
5	A'	3038	2890	79.63
6	A'	2994	2848	70.96
7	A'	1600	1522	8.83
8	A'	1583	1506	1.95
9	A'	1560	1484	4.40
10	A'	1441	1371	16.70
11	A'	1342	1277	2.54
12	A'	1215	1156	6.11
13	A'	1151	1095	70.39
14	A'	1104	1050	49.47
15	A'	992	944	46.39
16	A'	884	841	2.68
17	A'	821	781	9.31
18	A'	621	591	6.73
19	A'	479	456	1.53
20	A'	419	399	13.81
21	A'	271	258	2.86
22	A"	3165	3011	31.75
23	A"	3032	2884	15.89
24	A"	1586	1509	0.54
25	A"	1483	1411	6.62
26	A"	1430	1360	0.81
27	A"	1421	1351	6.35
28	A"	1340	1275	0.05
29	A"	1292	1229	12.36
30	A"	1247	1186	5.80
31	A"	1049	998	5.89
32	A"	1014	965	76.64
33	A"	946	900	20.54
34	A"	858	816	12.52
35	A"	447	425	9.66
36	A"	251	239	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.651	-1.231	0.000
O2	0.013	-0.786	1.217
O3	0.013	-0.786	-1.217
C4	0.013	0.695	1.256
C5	0.013	0.695	-1.256
C6	0.723	1.248	0.000
H7	-0.598	-2.317	0.000
H8	-1.696	-0.876	0.000
H9	0.533	0.967	2.176
H10	-1.021	1.072	1.292
H11	0.533	0.967	-2.176
H12	-1.021	1.072	-1.292
H13	1.758	0.895	0.000
H14	0.708	2.344	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4559	1.4559	2.3933	2.3933	2.8337	1.0879	1.1035	3.3116	2.6664	3.3116	2.6664	3.2127	3.8239
O2	1.4559		2.4334	1.4818	2.8822	2.4738	2.0491	2.1001	2.0646	2.1281	3.8541	3.2891	2.7110	3.4289
O3	1.4559	2.4334		2.8822	1.4818	2.4738	2.0491	2.1001	3.8541	3.2891	2.0646	2.1281	2.7110	3.4289
C4	2.3933	1.4818	2.8822		2.5115	1.5445	3.3206	2.6399	1.0915	1.1018	3.4818	2.7759	2.1587	2.1855
C5	2.3933	2.8822	1.4818	2.5115		1.5445	3.3206	2.6399	3.4818	2.7759	1.0915	1.1018	2.1587	2.1855
C6	2.8337	2.4738	2.4738	1.5445	1.5445		3.8018	3.2190	2.2026	2.1779	2.2026	2.1779	1.0934	1.0959
H7	1.0879	2.0491	2.0491	3.3206	3.3206	3.8018		1.8117	4.0987	3.6519	4.0987	3.6519	3.9836	4.8404
H8	1.1035	2.1001	2.1001	2.6399	2.6399	3.2190	1.8117		3.6197	2.4333	3.6197	2.4333	3.8816	4.0184
H9	3.3116	2.0646	3.8541	1.0915	3.4818	2.2026	4.0987	3.6197		1.7916	4.3527	3.8026	2.4982	2.5813
H10	2.6664	2.1281	3.2891	1.1018	2.7759	2.1779	3.6519	2.4333	1.7916		3.8026	2.5846	3.0701	2.5056
H11	3.3116	3.8541	2.0646	3.4818	1.0915	2.2026	4.0987	3.6197	4.3527	3.8026		1.7916	2.4982	2.5813
H12	2.6664	3.2891	2.1281	2.7759	1.1018	2.1779	3.6519	2.4333	3.8026	2.5846	1.7916		3.0701	2.5056
H13	3.2127	2.7110	2.7110	2.1587	2.1587	1.0934	3.9836	3.8816	2.4982	3.0701	2.4982	3.0701		1.7888
H14	3.8239	3.4289	3.4289	2.1855	2.1855	1.0959	4.8404	4.0184	2.5813	2.5056	2.5813	2.5056	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.110	C1	O3	C5	109.110
O2	C1	O3	113.383	O2	C1	H7	106.431
O2	C1	H8	109.516	O2	C4	C6	109.639
O2	C4	H9	105.698	O2	C4	H10	110.036
O3	C1	H7	106.431	O3	C1	H8	109.516
O3	C5	C6	109.639	O3	C5	H11	105.698
O3	C5	H12	110.036	C4	C6	C5	108.793
C4	C6	H13	108.631	C4	C6	H14	110.577
C5	C6	H13	108.631	C5	C6	H14	110.577
C6	C4	H9	112.214	C6	C4	H10	109.640
C6	C5	H11	112.214	C6	C5	H12	109.640
H7	C1	H8	111.529	H9	C4	H10	109.543
H11	C5	H12	109.543	H13	C6	H14	109.582

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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