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	hartrees
Energy at 0K	-307.789650
Energy at 298.15K	-307.800928
Nuclear repulsion energy	264.729486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3021	24.94
2	A'	3096	2995	26.10
3	A'	3077	2977	30.08
4	A'	3035	2936	20.92
5	A'	2965	2869	105.99
6	A'	2917	2823	77.61
7	A'	1514	1465	4.59
8	A'	1502	1453	0.50
9	A'	1473	1425	4.79
10	A'	1408	1362	11.71
11	A'	1318	1275	5.85
12	A'	1208	1169	47.61
13	A'	1171	1133	120.10
14	A'	1108	1072	31.35
15	A'	1002	969	35.91
16	A'	908	879	14.45
17	A'	839	811	13.86
18	A'	651	630	3.53
19	A'	494	478	0.53
20	A'	426	412	10.12
21	A'	263	254	2.03
22	A"	3093	2993	38.35
23	A"	2959	2863	16.71
24	A"	1497	1449	4.84
25	A"	1433	1386	8.78
26	A"	1383	1338	2.07
27	A"	1373	1328	0.04
28	A"	1329	1286	1.93
29	A"	1252	1211	27.46
30	A"	1229	1189	0.10
31	A"	1052	1018	21.51
32	A"	1016	983	106.74
33	A"	912	882	29.19
34	A"	889	860	6.35
35	A"	463	448	6.93
36	A"	257	248	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	-1.216	0.000
O2	0.018	-0.765	1.171
O3	0.018	-0.765	-1.171
C4	0.018	0.661	1.243
C5	0.018	0.661	-1.243
C6	0.672	1.257	0.000
H7	-0.555	-2.301	0.000
H8	-1.666	-0.884	0.000
H9	0.555	0.923	2.153
H10	-1.017	1.019	1.340
H11	0.555	0.923	-2.153
H12	-1.017	1.019	-1.340
H13	1.736	1.019	0.000
H14	0.566	2.344	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4056	1.4056	2.3388	2.3388	2.7878	1.0865	1.1030	3.2525	2.6373	3.2525	2.6373	3.2435	3.7515
O2	1.4056		2.3429	1.4275	2.8042	2.4264	2.0155	2.0548	2.0248	2.0691	3.7667	3.2494	2.7397	3.3676
O3	1.4056	2.3429		2.8042	1.4275	2.4264	2.0155	2.0548	3.7667	3.2494	2.0248	2.0691	2.7397	3.3676
C4	2.3388	1.4275	2.8042		2.4865	1.5259	3.2633	2.6018	1.0883	1.0991	3.4483	2.8053	2.1510	2.1635
C5	2.3388	2.8042	1.4275	2.4865		1.5259	3.2633	2.6018	3.4483	2.8053	1.0883	1.0991	2.1510	2.1635
C6	2.7878	2.4264	2.4264	1.5259	1.5259		3.7640	3.1702	2.1818	2.1683	2.1818	2.1683	1.0911	1.0925
H7	1.0865	2.0155	2.0155	3.2633	3.2633	3.7640		1.8003	4.0328	3.6102	4.0328	3.6102	4.0341	4.7793
H8	1.1030	2.0548	2.0548	2.6018	2.6018	3.1702	1.8003		3.5824	2.4167	3.5824	2.4167	3.8984	3.9255
H9	3.2525	2.0248	3.7667	1.0883	3.4483	2.1818	4.0328	3.5824		1.7720	4.3057	3.8310	2.4576	2.5798
H10	2.6373	2.0691	3.2494	1.0991	2.8053	2.1683	3.6102	2.4167	1.7720		3.8310	2.6793	3.0616	2.4611
H11	3.2525	3.7667	2.0248	3.4483	1.0883	2.1818	4.0328	3.5824	4.3057	3.8310		1.7720	2.4576	2.5798
H12	2.6373	3.2494	2.0691	2.8053	1.0991	2.1683	3.6102	2.4167	3.8310	2.6793	1.7720		3.0616	2.4611
H13	3.2435	2.7397	2.7397	2.1510	2.1510	1.0911	4.0341	3.8984	2.4576	3.0616	2.4576	3.0616		1.7682
H14	3.7515	3.3676	3.3676	2.1635	2.1635	1.0925	4.7793	3.9255	2.5798	2.4611	2.5798	2.4611	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.276	C1	O3	C5	111.276
O2	C1	O3	112.898	O2	C1	H7	107.252
O2	C1	H8	109.393	O2	C4	C6	110.439
O2	C4	H9	106.411	O2	C4	H10	109.271
O3	C1	H7	107.252	O3	C1	H8	109.393
O3	C5	C6	110.439	O3	C5	H11	106.411
O3	C5	H12	109.271	C4	C6	C5	109.127
C4	C6	H13	109.432	C4	C6	H14	110.341
C5	C6	H13	109.432	C5	C6	H14	110.341
C6	C4	H9	112.060	C6	C4	H10	110.325
C6	C5	H11	112.060	C6	C5	H12	110.325
H7	C1	H8	110.620	H9	C4	H10	108.213
H11	C5	H12	108.213	H13	C6	H14	108.148

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.127
2	O	-0.602
3	O	-0.602
4	C	-0.067
5	C	-0.067
6	C	-0.362
7	H	0.399
8	H	0.230
9	H	0.254
10	H	0.194
11	H	0.254
12	H	0.194
13	H	0.119
14	H	0.182

	x	y	z	Total
	-0.714	1.982	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	7.898	0.452	0.000
y	0.452	8.909	0.000
z	0.000	0.000	8.565

<r²>	140.029
(<r²>)^1/2	11.833

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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