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	hartrees
Energy at 0K	-305.907201
Energy at 298.15K	-305.918416
Nuclear repulsion energy	261.695995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3025	25.48
2	A'	3166	3006	19.25
3	A'	3155	2996	13.33
4	A'	3099	2943	13.38
5	A'	3020	2868	87.72
6	A'	2974	2824	74.82
7	A'	1560	1482	13.23
8	A'	1545	1468	0.01
9	A'	1518	1442	8.33
10	A'	1419	1347	10.62
11	A'	1336	1269	3.29
12	A'	1200	1140	8.94
13	A'	1153	1095	123.06
14	A'	1105	1049	19.18
15	A'	998	947	43.35
16	A'	906	861	3.91
17	A'	838	795	8.05
18	A'	625	594	7.43
19	A'	480	456	1.35
20	A'	419	398	14.04
21	A'	268	255	2.77
22	A"	3157	2998	31.42
23	A"	3012	2860	18.72
24	A"	1545	1467	3.95
25	A"	1460	1387	2.87
26	A"	1411	1340	1.83
27	A"	1398	1328	3.47
28	A"	1334	1267	0.00
29	A"	1283	1219	16.11
30	A"	1236	1174	6.91
31	A"	1066	1012	9.40
32	A"	1025	973	89.28
33	A"	939	891	17.00
34	A"	886	842	9.96
35	A"	452	429	10.10
36	A"	251	239	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	-1.220	0.000
O2	0.014	-0.776	1.199
O3	0.014	-0.776	-1.199
C4	0.014	0.683	1.244
C5	0.014	0.683	-1.244
C6	0.713	1.241	0.000
H7	-0.589	-2.306	0.000
H8	-1.687	-0.869	0.000
H9	0.532	0.956	2.164
H10	-1.022	1.059	1.284
H11	0.532	0.956	-2.164
H12	-1.022	1.059	-1.284
H13	1.753	0.902	0.000
H14	0.685	2.335	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4358	1.4358	2.3656	2.3656	2.8079	1.0873	1.1039	3.2852	2.6431	3.2852	2.6431	3.1980	3.7939
O2	1.4358		2.3982	1.4601	2.8460	2.4484	2.0349	2.0827	2.0499	2.1086	3.8187	3.2566	2.6980	3.4015
O3	1.4358	2.3982		2.8460	1.4601	2.4484	2.0349	2.0827	3.8187	3.2566	2.0499	2.1086	2.6980	3.4015
C4	2.3656	1.4601	2.8460		2.4886	1.5325	3.2932	2.6170	1.0907	1.1020	3.4585	2.7579	2.1497	2.1746
C5	2.3656	2.8460	1.4601	2.4886		1.5325	3.2932	2.6170	3.4585	2.7579	1.0907	1.1020	2.1497	2.1746
C6	2.8079	2.4484	2.4484	1.5325	1.5325		3.7779	3.1955	2.1903	2.1662	2.1903	2.1662	1.0933	1.0950
H7	1.0873	2.0349	2.0349	3.2932	3.2932	3.7779		1.8080	4.0722	3.6272	4.0722	3.6272	3.9717	4.8128
H8	1.1039	2.0827	2.0827	2.6170	2.6170	3.1955	1.8080		3.5971	2.4100	3.5971	2.4100	3.8688	3.9868
H9	3.2852	2.0499	3.8187	1.0907	3.4585	2.1903	4.0722	3.5971		1.7886	4.3283	3.7836	2.4853	2.5707
H10	2.6431	2.1086	3.2566	1.1020	2.7579	2.1662	3.6272	2.4100	1.7886		3.7836	2.5684	3.0614	2.4885
H11	3.2852	3.8187	2.0499	3.4585	1.0907	2.1903	4.0722	3.5971	4.3283	3.7836		1.7886	2.4853	2.5707
H12	2.6431	3.2566	2.1086	2.7579	1.1020	2.1662	3.6272	2.4100	3.7836	2.5684	1.7886		3.0614	2.4885
H13	3.1980	2.6980	2.6980	2.1497	2.1497	1.0933	3.9717	3.8688	2.4853	3.0614	2.4853	3.0614		1.7871
H14	3.7939	3.4015	3.4015	2.1746	2.1746	1.0950	4.8128	3.9868	2.5707	2.4885	2.5707	2.4885	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	109.546	C1	O3	C5	109.546
O2	C1	O3	113.257	O2	C1	H7	106.692
O2	C1	H8	109.483	O2	C4	C6	109.779
O2	C4	H9	106.049	O2	C4	H10	109.984
O3	C1	H7	106.692	O3	C1	H8	109.483
O3	C5	C6	109.779	O3	C5	H11	106.049
O3	C5	H12	109.984	C4	C6	C5	108.569
C4	C6	H13	108.756	C4	C6	H14	110.605
C5	C6	H13	108.756	C5	C6	H14	110.605
C6	C4	H9	112.123	C6	C4	H10	109.537
C6	C5	H11	112.123	C6	C5	H12	109.537
H7	C1	H8	111.198	H9	C4	H10	109.309
H11	C5	H12	109.309	H13	C6	H14	109.502

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

using model chemistry: mPW1PW91/3-21G*

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	0.058
2	O	-0.494
3	O	-0.494
4	C	-0.189
5	C	-0.189
6	C	-0.484
7	H	0.248
8	H	0.188
9	H	0.241
10	H	0.202
11	H	0.241
12	H	0.202
13	H	0.253
14	H	0.217

	x	y	z	Total
	-0.872	2.183	0.000	2.351
CHELPG
AIM
ESP

	x	y	z
x	5.919	0.463	0.000
y	0.463	7.054	0.000
z	0.000	0.000	6.407

<r²>	141.650
(<r²>)^1/2	11.902

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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