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	hartrees
Energy at 0K	-307.566956
Energy at 298.15K	-307.578102
Nuclear repulsion energy	260.425185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3074	21.89
2	A'	3149	3029	22.19
3	A'	3115	2997	28.12
4	A'	3058	2941	24.05
5	A'	3003	2889	108.69
6	A'	2966	2853	70.53
7	A'	1546	1487	7.90
8	A'	1527	1469	0.53
9	A'	1518	1460	5.63
10	A'	1415	1361	13.65
11	A'	1317	1267	3.95
12	A'	1200	1154	9.29
13	A'	1143	1099	88.62
14	A'	1091	1050	55.40
15	A'	987	949	51.90
16	A'	899	865	2.61
17	A'	819	787	17.00
18	A'	633	609	6.31
19	A'	484	466	1.08
20	A'	403	388	13.92
21	A'	260	250	3.53
22	A"	3146	3027	34.65
23	A"	2995	2882	20.68
24	A"	1532	1474	2.81
25	A"	1440	1386	5.82
26	A"	1407	1354	1.34
27	A"	1392	1339	0.66
28	A"	1315	1266	0.08
29	A"	1266	1218	17.06
30	A"	1224	1177	3.57
31	A"	1061	1020	0.13
32	A"	985	947	97.94
33	A"	922	887	27.58
34	A"	847	815	19.30
35	A"	453	436	10.47
36	A"	244	235	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.624	-1.254	0.000
O2	0.014	-0.774	1.200
O3	0.014	-0.774	-1.200
C4	0.014	0.691	1.254
C5	0.014	0.691	-1.254
C6	0.689	1.262	0.000
H7	-0.520	-2.336	0.000
H8	-1.685	-0.949	0.000
H9	0.549	0.949	2.169
H10	-1.025	1.052	1.335
H11	0.549	0.949	-2.169
H12	-1.025	1.052	-1.335
H13	1.746	0.976	0.000
H14	0.631	2.358	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4410	1.4410	2.4009	2.4009	2.8376	1.0868	1.1041	3.3069	2.6947	3.3069	2.6947	3.2542	3.8238
O2	1.4410		2.3998	1.4667	2.8587	2.4579	2.0402	2.0871	2.0487	2.1053	3.8222	3.2927	2.7395	3.4107
O3	1.4410	2.3998		2.8587	1.4667	2.4579	2.0402	2.0871	3.8222	3.2927	2.0487	2.1053	2.7395	3.4107
C4	2.4009	1.4667	2.8587		2.5090	1.5344	3.3199	2.6740	1.0908	1.1024	3.4750	2.8136	2.1576	2.1754
C5	2.4009	2.8587	1.4667	2.5090		1.5344	3.3199	2.6740	3.4750	2.8136	1.0908	1.1024	2.1576	2.1754
C6	2.8376	2.4579	2.4579	1.5344	1.5344		3.7951	3.2436	2.1962	2.1823	2.1962	2.1823	1.0953	1.0977
H7	1.0868	2.0402	2.0402	3.3199	3.3199	3.7951		1.8114	4.0792	3.6763	4.0792	3.6763	4.0129	4.8328
H8	1.1041	2.0871	2.0871	2.6740	2.6740	3.2436	1.8114		3.6469	2.4945	3.6469	2.4945	3.9342	4.0373
H9	3.3069	2.0487	3.8222	1.0908	3.4750	2.1962	4.0792	3.6469		1.7841	4.3386	3.8432	2.4777	2.5879
H10	2.6947	2.1053	3.2927	1.1024	2.8136	2.1823	3.6763	2.4945	1.7841		3.8432	2.6707	3.0766	2.4961
H11	3.3069	3.8222	2.0487	3.4750	1.0908	2.1962	4.0792	3.6469	4.3386	3.8432		1.7841	2.4777	2.5879
H12	2.6947	3.2927	2.1053	2.8136	1.1024	2.1823	3.6763	2.4945	3.8432	2.6707	1.7841		3.0766	2.4961
H13	3.2542	2.7395	2.7395	2.1576	2.1576	1.0953	4.0129	3.9342	2.4777	3.0766	2.4777	3.0766		1.7754
H14	3.8238	3.4107	3.4107	2.1754	2.1754	1.0977	4.8328	4.0373	2.5879	2.4961	2.5879	2.4961	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.322	C1	O3	C5	111.322
O2	C1	O3	112.758	O2	C1	H7	106.793
O2	C1	H8	109.469	O2	C4	C6	109.949
O2	C4	H9	105.515	O2	C4	H10	109.243
O3	C1	H7	106.793	O3	C1	H8	109.469
O3	C5	C6	109.949	O3	C5	H11	105.515
O3	C5	H12	109.243	C4	C6	C5	109.684
C4	C6	H13	109.121	C4	C6	H14	110.382
C5	C6	H13	109.121	C5	C6	H14	110.382
C6	C4	H9	112.457	C6	C4	H10	110.647
C6	C5	H11	112.457	C6	C5	H12	110.647
H7	C1	H8	111.538	H9	C4	H10	108.869
H11	C5	H12	108.869	H13	C6	H14	108.114

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

using model chemistry: B3LYP/6-31G

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	0.176
2	O	-0.498
3	O	-0.498
4	C	-0.037
5	C	-0.037
6	C	-0.267
7	H	0.173
8	H	0.121
9	H	0.160
10	H	0.126
11	H	0.160
12	H	0.126
13	H	0.164
14	H	0.132

	x	y	z	Total
	-0.930	2.412	0.000	2.585
CHELPG
AIM
ESP

	x	y	z
x	6.291	0.460	0.000
y	0.460	7.555	0.000
z	0.000	0.000	6.838

<r²>	143.532
(<r²>)^1/2	11.980

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

using model chemistry: B3LYP/6-31G

States and conformations

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