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	hartrees
Energy at 0K	-305.979909
Energy at 298.15K	-305.991065
Nuclear repulsion energy	260.247467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3046	28.04
2	A'	3135	3025	23.85
3	A'	3124	3014	15.27
4	A'	3072	2964	16.62
5	A'	2995	2890	95.75
6	A'	2948	2844	75.38
7	A'	1558	1504	9.93
8	A'	1543	1489	0.36
9	A'	1522	1468	5.90
10	A'	1412	1362	14.57
11	A'	1325	1279	3.19
12	A'	1192	1150	7.33
13	A'	1131	1091	91.03
14	A'	1089	1051	43.84
15	A'	982	947	43.81
16	A'	883	852	3.94
17	A'	818	790	9.69
18	A'	620	598	6.11
19	A'	479	463	1.08
20	A'	410	396	13.64
21	A'	264	254	2.51
22	A"	3128	3018	35.73
23	A"	2987	2882	18.96
24	A"	1544	1490	2.11
25	A"	1452	1401	4.54
26	A"	1406	1357	0.95
27	A"	1391	1342	3.79
28	A"	1320	1274	0.03
29	A"	1273	1228	13.49
30	A"	1226	1183	5.98
31	A"	1036	1000	0.71
32	A"	991	956	90.82
33	A"	928	896	22.98
34	A"	860	830	12.89
35	A"	449	433	9.44
36	A"	244	236	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.232	0.000
O2	0.013	-0.780	1.207
O3	0.013	-0.780	-1.207
C4	0.013	0.689	1.252
C5	0.013	0.689	-1.252
C6	0.711	1.252	0.000
H7	-0.573	-2.319	0.000
H8	-1.692	-0.896	0.000
H9	0.539	0.959	2.170
H10	-1.021	1.066	1.301
H11	0.539	0.959	-2.170
H12	-1.021	1.066	-1.301
H13	1.754	0.922	0.000
H14	0.675	2.347	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4449	1.4449	2.3843	2.3843	2.8275	1.0883	1.1045	3.3012	2.6683	3.3012	2.6683	3.2199	3.8132
O2	1.4449		2.4141	1.4695	2.8646	2.4642	2.0414	2.0925	2.0559	2.1183	3.8345	3.2817	2.7170	3.4168
O3	1.4449	2.4141		2.8646	1.4695	2.4642	2.0414	2.0925	3.8345	3.2817	2.0559	2.1183	2.7170	3.4168
C4	2.3843	1.4695	2.8646		2.5046	1.5401	3.3099	2.6436	1.0914	1.1024	3.4729	2.7808	2.1566	2.1810
C5	2.3843	2.8646	1.4695	2.5046		1.5401	3.3099	2.6436	3.4729	2.7808	1.0914	1.1024	2.1566	2.1810
C6	2.8275	2.4642	2.4642	1.5401	1.5401		3.7942	3.2231	2.1964	2.1744	2.1964	2.1744	1.0937	1.0958
H7	1.0883	2.0414	2.0414	3.3099	3.3099	3.7942		1.8095	4.0847	3.6535	4.0847	3.6535	3.9891	4.8297
H8	1.1045	2.0925	2.0925	2.6436	2.6436	3.2231	1.8095		3.6231	2.4481	3.6231	2.4481	3.8958	4.0154
H9	3.3012	2.0559	3.8345	1.0914	3.4729	2.1964	4.0847	3.6231		1.7892	4.3398	3.8072	2.4869	2.5797
H10	2.6683	2.1183	3.2817	1.1024	2.7808	2.1744	3.6535	2.4481	1.7892		3.8072	2.6023	3.0682	2.4925
H11	3.3012	3.8345	2.0559	3.4729	1.0914	2.1964	4.0847	3.6231	4.3398	3.8072		1.7892	2.4869	2.5797
H12	2.6683	3.2817	2.1183	2.7808	1.1024	2.1744	3.6535	2.4481	3.8072	2.6023	1.7892		3.0682	2.4925
H13	3.2199	2.7170	2.7170	2.1566	2.1566	1.0937	3.9891	3.8958	2.4869	3.0682	2.4869	3.0682		1.7872
H14	3.8132	3.4168	3.4168	2.1810	2.1810	1.0958	4.8297	4.0154	2.5797	2.4925	2.5797	2.4925	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.782	C1	O3	C5	109.782
O2	C1	O3	113.303	O2	C1	H7	106.534
O2	C1	H8	109.603	O2	C4	C6	109.900
O2	C4	H9	105.846	O2	C4	H10	110.084
O3	C1	H7	106.534	O3	C1	H8	109.603
O3	C5	C6	109.900	O3	C5	H11	105.846
O3	C5	H12	110.084	C4	C6	C5	108.806
C4	C6	H13	108.752	C4	C6	H14	110.531
C5	C6	H13	108.752	C5	C6	H14	110.531
C6	C4	H9	112.026	C6	C4	H10	109.635
C6	C5	H11	112.026	C6	C5	H12	109.635
H7	C1	H8	111.212	H9	C4	H10	109.286
H11	C5	H12	109.286	H13	C6	H14	109.424

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.091
2	O	-0.479
3	O	-0.479
4	C	-0.143
5	C	-0.143
6	C	-0.422
7	H	0.221
8	H	0.165
9	H	0.213
10	H	0.177
11	H	0.213
12	H	0.177
13	H	0.222
14	H	0.188

	x	y	z	Total
	-0.831	2.116	0.000	2.273
CHELPG
AIM
ESP

	x	y	z
x	5.953	0.483	0.000
y	0.483	7.180	0.000
z	0.000	0.000	6.486

<r²>	143.208
(<r²>)^1/2	11.967

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

using model chemistry: B3LYP/3-21G

States and conformations

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