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	hartrees
Energy at 0K	-307.784306
Energy at 298.15K	-307.795594
Nuclear repulsion energy	264.811842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3014	28.92
2	A'	3093	2990	28.11
3	A'	3078	2975	30.58
4	A'	3035	2933	21.55
5	A'	2961	2862	109.23
6	A'	2911	2814	79.79
7	A'	1515	1465	5.05
8	A'	1503	1453	0.26
9	A'	1473	1424	4.76
10	A'	1410	1363	13.18
11	A'	1320	1275	5.90
12	A'	1210	1169	48.66
13	A'	1173	1134	121.91
14	A'	1110	1073	30.26
15	A'	1004	971	36.76
16	A'	910	879	13.97
17	A'	840	812	12.86
18	A'	652	630	3.67
19	A'	495	478	0.47
20	A'	426	412	10.33
21	A'	265	256	1.75
22	A"	3091	2987	43.44
23	A"	2954	2855	18.63
24	A"	1499	1449	4.40
25	A"	1438	1390	8.97
26	A"	1385	1338	1.51
27	A"	1374	1328	0.01
28	A"	1331	1286	1.60
29	A"	1253	1212	27.84
30	A"	1230	1189	0.04
31	A"	1054	1018	23.76
32	A"	1018	984	102.03
33	A"	915	884	26.96
34	A"	891	861	4.31
35	A"	464	449	6.84
36	A"	258	249	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	-1.215	0.000
O2	0.017	-0.764	1.172
O3	0.017	-0.764	-1.172
C4	0.017	0.660	1.242
C5	0.017	0.660	-1.242
C6	0.674	1.255	0.000
H7	-0.554	-2.300	0.000
H8	-1.668	-0.886	0.000
H9	0.552	0.924	2.153
H10	-1.017	1.022	1.335
H11	0.552	0.924	-2.153
H12	-1.017	1.022	-1.335
H13	1.737	1.009	0.000
H14	0.575	2.344	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4052	1.4052	2.3365	2.3365	2.7864	1.0869	1.1037	3.2516	2.6365	3.2516	2.6365	3.2370	3.7524
O2	1.4052		2.3432	1.4262	2.8028	2.4255	2.0147	2.0557	2.0249	2.0706	3.7670	3.2472	2.7344	3.3679
O3	1.4052	2.3432		2.8028	1.4262	2.4255	2.0147	2.0557	3.7670	3.2472	2.0249	2.0706	2.7344	3.3679
C4	2.3365	1.4262	2.8028		2.4844	1.5261	3.2612	2.6025	1.0887	1.0997	3.4473	2.8005	2.1503	2.1653
C5	2.3365	2.8028	1.4262	2.4844		1.5261	3.2612	2.6025	3.4473	2.8005	1.0887	1.0997	2.1503	2.1653
C6	2.7864	2.4255	2.4255	1.5261	1.5261		3.7620	3.1734	2.1819	2.1673	2.1819	2.1673	1.0912	1.0926
H7	1.0869	2.0147	2.0147	3.2612	3.2612	3.7620		1.8002	4.0321	3.6107	4.0321	3.6107	4.0255	4.7795
H8	1.1037	2.0557	2.0557	2.6025	2.6025	3.1734	1.8002		3.5832	2.4181	3.5832	2.4181	3.8970	3.9323
H9	3.2516	2.0249	3.7670	1.0887	3.4473	2.1819	4.0321	3.5832		1.7720	4.3063	3.8260	2.4595	2.5790
H10	2.6365	2.0706	3.2472	1.0997	2.8005	2.1673	3.6107	2.4181	1.7720		3.8260	2.6701	3.0609	2.4627
H11	3.2516	3.7670	2.0249	3.4473	1.0887	2.1819	4.0321	3.5832	4.3063	3.8260		1.7720	2.4595	2.5790
H12	2.6365	3.2472	2.0706	2.8005	1.0997	2.1673	3.6107	2.4181	3.8260	2.6701	1.7720		3.0609	2.4627
H13	3.2370	2.7344	2.7344	2.1503	2.1503	1.0912	4.0255	3.8970	2.4595	3.0609	2.4595	3.0609		1.7692
H14	3.7524	3.3679	3.3679	2.1653	2.1653	1.0926	4.7795	3.9323	2.5790	2.4627	2.5790	2.4627	1.7692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.217	C1	O3	C5	111.217
O2	C1	O3	112.970	O2	C1	H7	107.197
O2	C1	H8	109.457	O2	C4	C6	110.438
O2	C4	H9	106.478	O2	C4	H10	109.444
O3	C1	H7	107.197	O3	C1	H8	109.457
O3	C5	C6	110.438	O3	C5	H11	106.478
O3	C5	H12	109.444	C4	C6	C5	108.975
C4	C6	H13	109.358	C4	C6	H14	110.456
C5	C6	H13	109.358	C5	C6	H14	110.456
C6	C4	H9	112.034	C6	C4	H10	110.200
C6	C5	H11	112.034	C6	C5	H12	110.200
H7	C1	H8	110.522	H9	C4	H10	108.138
H11	C5	H12	108.138	H13	C6	H14	108.216

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

using model chemistry: B3LYP/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	0.148
2	O	-0.299
3	O	-0.299
4	C	-0.002
5	C	-0.002
6	C	-0.161
7	H	0.098
8	H	0.027
9	H	0.098
10	H	0.060
11	H	0.098
12	H	0.060
13	H	0.088
14	H	0.085

	x	y	z	Total
	-0.661	1.857	0.000	1.971
CHELPG
AIM
ESP

	x	y	z
x	7.384	0.515	0.000
y	0.515	8.382	0.000
z	0.000	0.000	7.972

<r²>	139.769
(<r²>)^1/2	11.822

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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