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	hartrees
Energy at 0K	-307.428553
Energy at 298.15K	-307.439767
Nuclear repulsion energy	262.527895

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3080	19.49
2	A'	3184	3037	19.04
3	A'	3156	3010	22.04
4	A'	3093	2950	19.23
5	A'	3026	2886	98.56
6	A'	2989	2851	73.93
7	A'	1545	1474	11.38
8	A'	1528	1457	0.46
9	A'	1514	1444	7.74
10	A'	1422	1356	10.69
11	A'	1327	1266	4.05
12	A'	1204	1149	12.01
13	A'	1165	1111	127.99
14	A'	1108	1057	25.58
15	A'	1001	955	48.77
16	A'	925	882	2.88
17	A'	843	804	13.97
18	A'	632	603	8.54
19	A'	477	455	1.07
20	A'	410	391	13.65
21	A'	264	252	3.51
22	A"	3182	3034	31.30
23	A"	3020	2881	18.37
24	A"	1533	1462	4.86
25	A"	1449	1382	4.31
26	A"	1412	1346	2.12
27	A"	1398	1333	0.37
28	A"	1330	1269	0.32
29	A"	1275	1216	19.81
30	A"	1235	1177	3.98
31	A"	1090	1039	5.07
32	A"	1025	978	105.13
33	A"	928	885	16.61
34	A"	881	840	14.89
35	A"	450	429	10.89
36	A"	256	244	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-1.235	0.000
O2	0.014	-0.769	1.189
O3	0.014	-0.769	-1.189
C4	0.014	0.684	1.243
C5	0.014	0.684	-1.243
C6	0.697	1.244	0.000
H7	-0.551	-2.316	0.000
H8	-1.679	-0.902	0.000
H9	0.534	0.947	2.161
H10	-1.024	1.043	1.305
H11	0.534	0.947	-2.161
H12	-1.024	1.043	-1.305
H13	1.746	0.939	0.000
H14	0.658	2.337	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4292	1.4292	2.3742	2.3742	2.8102	1.0838	1.1024	3.2836	2.6543	3.2836	2.6543	3.2183	3.7963
O2	1.4292		2.3775	1.4536	2.8322	2.4350	2.0312	2.0732	2.0398	2.0912	3.7996	3.2522	2.7068	3.3876
O3	1.4292	2.3775		2.8322	1.4536	2.4350	2.0312	2.0732	3.7996	3.2522	2.0398	2.0912	2.7068	3.3876
C4	2.3742	1.4536	2.8322		2.4850	1.5242	3.2956	2.6318	1.0879	1.1003	3.4532	2.7741	2.1463	2.1662
C5	2.3742	2.8322	1.4536	2.4850		1.5242	3.2956	2.6318	3.4532	2.7741	1.0879	1.1003	2.1463	2.1662
C6	2.8102	2.4350	2.4350	1.5242	1.5242		3.7718	3.2015	2.1873	2.1688	2.1873	2.1688	1.0924	1.0943
H7	1.0838	2.0312	2.0312	3.2956	3.2956	3.7718		1.8084	4.0615	3.6339	4.0615	3.6339	3.9833	4.8076
H8	1.1024	2.0732	2.0732	2.6318	2.6318	3.2015	1.8084		3.6042	2.4319	3.6042	2.4319	3.8882	3.9944
H9	3.2836	2.0398	3.7996	1.0879	3.4532	2.1873	4.0615	3.6042		1.7807	4.3221	3.8012	2.4774	2.5725
H10	2.6543	2.0912	3.2522	1.1003	2.7741	2.1688	3.6339	2.4319	1.7807		3.8012	2.6095	3.0634	2.4914
H11	3.2836	3.7996	2.0398	3.4532	1.0879	2.1873	4.0615	3.6042	4.3221	3.8012		1.7807	2.4774	2.5725
H12	2.6543	3.2522	2.0912	2.7741	1.1003	2.1688	3.6339	2.4319	3.8012	2.6095	1.7807		3.0634	2.4914
H13	3.2183	2.7068	2.7068	2.1463	2.1463	1.0924	3.9833	3.8882	2.4774	3.0634	2.4774	3.0634		1.7719
H14	3.7963	3.3876	3.3876	2.1662	2.1662	1.0943	4.8076	3.9944	2.5725	2.4914	2.5725	2.4914	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.885	C1	O3	C5	110.885
O2	C1	O3	112.564	O2	C1	H7	107.052
O2	C1	H8	109.277	O2	C4	C6	109.694
O2	C4	H9	105.860	O2	C4	H10	109.149
O3	C1	H7	107.052	O3	C1	H8	109.277
O3	C5	C6	109.694	O3	C5	H11	105.860
O3	C5	H12	109.149	C4	C6	C5	109.216
C4	C6	H13	109.109	C4	C6	H14	110.561
C5	C6	H13	109.109	C5	C6	H14	110.561
C6	C4	H9	112.659	C6	C4	H10	110.411
C6	C5	H11	112.659	C6	C5	H12	110.411
H7	C1	H8	111.619	H9	C4	H10	108.925
H11	C5	H12	108.925	H13	C6	H14	108.253

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

using model chemistry: B1B95/6-31G

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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Number	Element	Mulliken
1	C	0.141
2	O	-0.508
3	O	-0.508
4	C	-0.081
5	C	-0.081
6	C	-0.326
7	H	0.198
8	H	0.142
9	H	0.187
10	H	0.148
11	H	0.187
12	H	0.148
13	H	0.193
14	H	0.160

	x	y	z	Total
	-0.960	2.456	0.000	2.637
CHELPG
AIM
ESP

	x	y	z
x	6.251	0.441	0.000
y	0.441	7.397	0.000
z	0.000	0.000	6.739

<r²>	141.258
(<r²>)^1/2	11.885

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

using model chemistry: B1B95/6-31G

States and conformations

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