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	hartrees
Energy at 0K	-306.185729
Energy at 298.15K	-306.197013
HF Energy	-306.185729
Nuclear repulsion energy	267.253865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3063	3028	16.34
2	A'	3043	3008	13.16
3	A'	3036	3001	15.49
4	A'	2982	2948	12.01
5	A'	2874	2841	89.34
6	A'	2808	2776	82.37
7	A'	1426	1410	10.46
8	A'	1415	1399	4.42
9	A'	1388	1372	11.08
10	A'	1357	1341	9.04
11	A'	1281	1266	5.18
12	A'	1188	1174	166.18
13	A'	1158	1145	19.44
14	A'	1084	1072	5.20
15	A'	1005	994	42.23
16	A'	922	912	10.08
17	A'	848	838	9.89
18	A'	638	631	4.57
19	A'	475	469	0.52
20	A'	453	448	9.50
21	A'	278	275	2.22
22	A"	3041	3006	26.14
23	A"	2867	2834	13.15
24	A"	1417	1401	17.75
25	A"	1382	1366	1.76
26	A"	1332	1317	3.38
27	A"	1318	1303	0.02
28	A"	1293	1278	3.98
29	A"	1218	1204	28.79
30	A"	1192	1178	0.00
31	A"	1075	1062	43.10
32	A"	1021	1009	86.74
33	A"	916	905	25.53
34	A"	873	863	0.82
35	A"	460	454	6.14
36	A"	280	276	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	-1.196	0.000
O2	0.015	-0.756	1.159
O3	0.015	-0.756	-1.159
C4	0.015	0.646	1.224
C5	0.015	0.646	-1.224
C6	0.679	1.241	0.000
H7	-0.561	-2.292	0.000
H8	-1.670	-0.848	0.000
H9	0.550	0.924	2.142
H10	-1.025	1.027	1.303
H11	0.550	0.924	-2.142
H12	-1.025	1.027	-1.303
H13	1.744	0.971	0.000
H14	0.585	2.338	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3874	1.3874	2.2974	2.2974	2.7563	1.0968	1.1172	3.2286	2.6100	3.2286	2.6100	3.1985	3.7293
O2	1.3874		2.3170	1.4030	2.7641	2.4024	2.0080	2.0473	2.0188	2.0692	3.7419	3.2128	2.7043	3.3519
O3	1.3874	2.3170		2.7641	1.4030	2.4024	2.0080	2.0473	3.7419	3.2128	2.0188	2.0692	2.7043	3.3519
C4	2.2974	1.4030	2.7641		2.4478	1.5143	3.2337	2.5630	1.0982	1.1110	3.4194	2.7596	2.1431	2.1644
C5	2.2974	2.7641	1.4030	2.4478		1.5143	3.2337	2.5630	3.4194	2.7596	1.0982	1.1110	2.1431	2.1644
C6	2.7563	2.4024	2.4024	1.5143	1.5143		3.7440	3.1437	2.1692	2.1562	2.1692	2.1562	1.0991	1.1002
H7	1.0968	2.0080	2.0080	3.2337	3.2337	3.7440		1.8209	4.0202	3.5953	4.0202	3.5953	3.9946	4.7687
H8	1.1172	2.0473	2.0473	2.5630	2.5630	3.1437	1.8209		3.5575	2.3725	3.5575	2.3725	3.8686	3.9026
H9	3.2286	2.0188	3.7419	1.0982	3.4194	2.1692	4.0202	3.5575		1.7871	4.2840	3.7898	2.4531	2.5665
H10	2.6100	2.0692	3.2128	1.1110	2.7596	2.1562	3.5953	2.3725	1.7871		3.7898	2.6070	3.0614	2.4513
H11	3.2286	3.7419	2.0188	3.4194	1.0982	2.1692	4.0202	3.5575	4.2840	3.7898		1.7871	2.4531	2.5665
H12	2.6100	3.2128	2.0692	2.7596	1.1110	2.1562	3.5953	2.3725	3.7898	2.6070	1.7871		3.0614	2.4513
H13	3.1985	2.7043	2.7043	2.1431	2.1431	1.0991	3.9946	3.8686	2.4531	3.0614	2.4531	3.0614		1.7923
H14	3.7293	3.3519	3.3519	2.1644	2.1644	1.1002	4.7687	3.9026	2.5665	2.4513	2.5665	2.4513	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	110.832	C1	O3	C5	110.832
O2	C1	O3	113.235	O2	C1	H7	107.284
O2	C1	H8	109.180	O2	C4	C6	110.810
O2	C4	H9	106.998	O2	C4	H10	110.245
O3	C1	H7	107.284	O3	C1	H8	109.180
O3	C5	C6	110.810	O3	C5	H11	106.998
O3	C5	H12	110.245	C4	C6	C5	107.843
C4	C6	H13	109.147	C4	C6	H14	110.756
C5	C6	H13	109.147	C5	C6	H14	110.756
C6	C4	H9	111.264	C6	C4	H10	109.475
C6	C5	H11	111.264	C6	C5	H12	109.475
H7	C1	H8	110.655	H9	C4	H10	107.987
H11	C5	H12	107.987	H13	C6	H14	109.157

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

using model chemistry: SVWN/TZVP

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	-0.174
2	O	-0.178
3	O	-0.178
4	C	-0.268
5	C	-0.268
6	C	-0.329
7	H	0.185
8	H	0.143
9	H	0.191
10	H	0.166
11	H	0.191
12	H	0.166
13	H	0.177
14	H	0.178

	x	y	z	Total
	-0.626	1.991	0.000	2.088
CHELPG
AIM
ESP

	x	y	z
x	7.841	0.449	0.000
y	0.449	8.594	0.000
z	0.000	0.000	8.197

<r²>	137.436
(<r²>)^1/2	11.723

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

using model chemistry: SVWN/TZVP

States and conformations

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