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	hartrees
Energy at 0K	-307.624294
Energy at 298.15K	-307.635392
Nuclear repulsion energy	259.604829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3078	24.85
2	A'	3162	3039	34.41
3	A'	3130	3009	38.61
4	A'	3063	2944	33.44
5	A'	3012	2896	139.07
6	A'	2976	2861	89.34
7	A'	1521	1462	9.26
8	A'	1499	1441	1.17
9	A'	1490	1433	10.23
10	A'	1409	1354	7.70
11	A'	1306	1256	5.86
12	A'	1193	1147	9.27
13	A'	1146	1101	97.15
14	A'	1090	1048	50.08
15	A'	980	942	44.95
16	A'	901	866	3.33
17	A'	812	780	11.85
18	A'	626	601	6.10
19	A'	476	458	1.48
20	A'	402	386	13.96
21	A'	258	248	4.83
22	A"	3157	3035	41.82
23	A"	3005	2889	24.51
24	A"	1507	1448	5.84
25	A"	1433	1378	3.83
26	A"	1388	1335	3.88
27	A"	1385	1331	0.18
28	A"	1307	1256	0.07
29	A"	1249	1201	20.39
30	A"	1214	1167	2.58
31	A"	1069	1027	2.82
32	A"	987	949	97.00
33	A"	915	879	26.34
34	A"	843	810	34.02
35	A"	447	430	10.60
36	A"	242	233	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-1.258	0.000
O2	0.013	-0.777	1.205
O3	0.013	-0.777	-1.205
C4	0.013	0.693	1.256
C5	0.013	0.693	-1.256
C6	0.698	1.266	0.000
H7	-0.527	-2.342	0.000
H8	-1.690	-0.942	0.000
H9	0.545	0.955	2.174
H10	-1.028	1.053	1.328
H11	0.545	0.955	-2.174
H12	-1.028	1.053	-1.328
H13	1.755	0.974	0.000
H14	0.641	2.363	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4476	1.4476	2.4074	2.4074	2.8509	1.0893	1.1071	3.3167	2.6954	3.3167	2.6954	3.2649	3.8374
O2	1.4476		2.4098	1.4707	2.8666	2.4682	2.0479	2.0929	2.0546	2.1095	3.8339	3.2942	2.7473	3.4216
O3	1.4476	2.4098		2.8666	1.4707	2.4682	2.0479	2.0929	3.8339	3.2942	2.0546	2.1095	2.7473	3.4216
C4	2.4074	1.4707	2.8666		2.5125	1.5410	3.3289	2.6743	1.0924	1.1046	3.4810	2.8098	2.1654	2.1824
C5	2.4074	2.8666	1.4707	2.5125		1.5410	3.3289	2.6743	3.4810	2.8098	1.0924	1.1046	2.1654	2.1824
C6	2.8509	2.4682	2.4682	1.5410	1.5410		3.8100	3.2519	2.2013	2.1884	2.2013	2.1884	1.0964	1.0993
H7	1.0893	2.0479	2.0479	3.3289	3.3289	3.8100		1.8205	4.0923	3.6804	4.0923	3.6804	4.0248	4.8484
H8	1.1071	2.0929	2.0929	2.6743	2.6743	3.2519	1.8205		3.6495	2.4865	3.6495	2.4865	3.9413	4.0445
H9	3.3167	2.0546	3.8339	1.0924	3.4810	2.2013	4.0923	3.6495		1.7887	4.3479	3.8406	2.4880	2.5920
H10	2.6954	2.1095	3.2942	1.1046	2.8098	2.1884	3.6804	2.4865	1.7887		3.8406	2.6565	3.0847	2.5034
H11	3.3167	3.8339	2.0546	3.4810	1.0924	2.2013	4.0923	3.6495	4.3479	3.8406		1.7887	2.4880	2.5920
H12	2.6954	3.2942	2.1095	2.8098	1.1046	2.1884	3.6804	2.4865	3.8406	2.6565	1.7887		3.0847	2.5034
H13	3.2649	2.7473	2.7473	2.1654	2.1654	1.0964	4.0248	3.9413	2.4880	3.0847	2.4880	3.0847		1.7810
H14	3.8374	3.4216	3.4216	2.1824	2.1824	1.0993	4.8484	4.0445	2.5920	2.5034	2.5920	2.5034	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.165	C1	O3	C5	111.165
O2	C1	O3	112.684	O2	C1	H7	106.808
O2	C1	H8	109.293	O2	C4	C6	110.057
O2	C4	H9	105.618	O2	C4	H10	109.172
O3	C1	H7	106.808	O3	C1	H8	109.293
O3	C5	C6	110.057	O3	C5	H11	105.618
O3	C5	H12	109.172	C4	C6	C5	109.216
C4	C6	H13	109.217	C4	C6	H14	110.375
C5	C6	H13	109.217	C5	C6	H14	110.375
C6	C4	H9	112.301	C6	C4	H10	110.533
C6	C5	H11	112.301	C6	C5	H12	110.533
H7	C1	H8	111.957	H9	C4	H10	109.010
H11	C5	H12	109.010	H13	C6	H14	108.416

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

using model chemistry: B3LYP/SDD

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	-0.140
2	O	-0.283
3	O	-0.283
4	C	-0.260
5	C	-0.260
6	C	-0.336
7	H	0.224
8	H	0.165
9	H	0.221
10	H	0.167
11	H	0.221
12	H	0.167
13	H	0.216
14	H	0.180

	x	y	z	Total
	-1.112	2.670	0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	6.037	0.490	0.000
y	0.490	7.316	0.000
z	0.000	0.000	6.777

<r²>	144.162
(<r²>)^1/2	12.007

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

using model chemistry: B3LYP/SDD

States and conformations

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