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	hartrees
Energy at 0K	-307.623873
Energy at 298.15K	-307.634971
Nuclear repulsion energy	259.613922

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3077	24.29
2	A'	3161	3038	34.63
3	A'	3130	3008	38.39
4	A'	3063	2944	33.10
5	A'	3013	2896	139.28
6	A'	2978	2863	88.67
7	A'	1521	1462	9.37
8	A'	1500	1442	1.21
9	A'	1491	1433	10.24
10	A'	1409	1354	7.60
11	A'	1307	1256	5.88
12	A'	1193	1147	9.27
13	A'	1146	1102	97.48
14	A'	1090	1048	48.92
15	A'	980	942	44.67
16	A'	901	866	3.36
17	A'	812	781	11.80
18	A'	626	601	6.12
19	A'	477	458	1.47
20	A'	402	387	13.99
21	A'	258	248	4.83
22	A"	3156	3034	41.19
23	A"	3006	2889	24.51
24	A"	1507	1449	5.86
25	A"	1433	1378	3.72
26	A"	1388	1334	3.92
27	A"	1385	1331	0.17
28	A"	1307	1257	0.06
29	A"	1249	1201	20.42
30	A"	1214	1167	2.59
31	A"	1069	1028	2.96
32	A"	988	950	96.26
33	A"	915	880	25.95
34	A"	843	811	34.10
35	A"	448	430	10.55
36	A"	243	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	1.265	0.000
H7	-0.528	-2.342	0.000
H8	-1.690	-0.941	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	0.973	0.000
H14	0.641	2.363	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4477	1.4477	2.4071	2.4071	2.8507	1.0893	1.1070	3.3166	2.6948	3.3166	2.6948	3.2647	3.8371
O2	1.4477		2.4100	1.4706	2.8666	2.4682	2.0480	2.0928	2.0546	2.1094	3.8340	3.2939	2.7472	3.4215
O3	1.4477	2.4100		2.8666	1.4706	2.4682	2.0480	2.0928	3.8340	3.2939	2.0546	2.1094	2.7472	3.4215
C4	2.4071	1.4706	2.8666		2.5122	1.5409	3.3288	2.6735	1.0924	1.1045	3.4807	2.8091	2.1654	2.1823
C5	2.4071	2.8666	1.4706	2.5122		1.5409	3.3288	2.6735	3.4807	2.8091	1.0924	1.1045	2.1654	2.1823
C6	2.8507	2.4682	2.4682	1.5409	1.5409		3.8100	3.2511	2.2012	2.1882	2.2012	2.1882	1.0964	1.0993
H7	1.0893	2.0480	2.0480	3.3288	3.3288	3.8100		1.8204	4.0924	3.6800	4.0924	3.6800	4.0249	4.8483
H8	1.1070	2.0928	2.0928	2.6735	2.6735	3.2511	1.8204		3.6488	2.4855	3.6488	2.4855	3.9407	4.0437
H9	3.3166	2.0546	3.8340	1.0924	3.4807	2.2012	4.0924	3.6488		1.7887	4.3477	3.8399	2.4880	2.5917
H10	2.6948	2.1094	3.2939	1.1045	2.8091	2.1882	3.6800	2.4855	1.7887		3.8399	2.6556	3.0846	2.5032
H11	3.3166	3.8340	2.0546	3.4807	1.0924	2.2012	4.0924	3.6488	4.3477	3.8399		1.7887	2.4880	2.5917
H12	2.6948	3.2939	2.1094	2.8091	1.1045	2.1882	3.6800	2.4855	3.8399	2.6556	1.7887		3.0846	2.5032
H13	3.2647	2.7472	2.7472	2.1654	2.1654	1.0964	4.0249	3.9407	2.4880	3.0846	2.4880	3.0846		1.7811
H14	3.8371	3.4215	3.4215	2.1823	2.1823	1.0993	4.8483	4.0437	2.5917	2.5032	2.5917	2.5032	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.141	C1	O3	C5	111.141
O2	C1	O3	112.689	O2	C1	H7	106.809
O2	C1	H8	109.288	O2	C4	C6	110.062
O2	C4	H9	105.621	O2	C4	H10	109.175
O3	C1	H7	106.809	O3	C1	H8	109.288
O3	C5	C6	110.062	O3	C5	H11	105.621
O3	C5	H12	109.175	C4	C6	C5	109.205
C4	C6	H13	109.222	C4	C6	H14	110.373
C5	C6	H13	109.222	C5	C6	H14	110.373
C6	C4	H9	112.297	C6	C4	H10	110.528
C6	C5	H11	112.297	C6	C5	H12	110.528
H7	C1	H8	111.963	H9	C4	H10	109.007
H11	C5	H12	109.007	H13	C6	H14	108.421

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

using model chemistry: B3LYP/LANL2DZ

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	-0.150
2	O	-0.281
3	O	-0.281
4	C	-0.267
5	C	-0.267
6	C	-0.335
7	H	0.227
8	H	0.169
9	H	0.224
10	H	0.169
11	H	0.224
12	H	0.169
13	H	0.217
14	H	0.181

	x	y	z	Total
	-1.112	2.672	0.000	2.894
CHELPG
AIM
ESP

	x	y	z
x	6.030	0.488	0.000
y	0.488	7.307	0.000
z	0.000	0.000	6.769

<r²>	144.143
(<r²>)^1/2	12.006

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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