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	hartrees
Energy at 0K	-305.691006
Energy at 298.15K	-305.702479
Nuclear repulsion energy	263.641101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3051	27.53
2	A'	3316	2994	25.79
3	A'	3266	2949	37.96
4	A'	3211	2899	25.93
5	A'	3182	2873	146.43
6	A'	3168	2860	26.23
7	A'	1685	1521	6.76
8	A'	1668	1506	1.00
9	A'	1635	1476	4.82
10	A'	1544	1394	18.95
11	A'	1429	1290	5.13
12	A'	1312	1184	46.50
13	A'	1283	1158	171.05
14	A'	1200	1084	33.67
15	A'	1084	979	60.80
16	A'	970	876	6.39
17	A'	894	807	18.63
18	A'	699	631	10.47
19	A'	526	475	1.29
20	A'	409	369	20.34
21	A'	264	238	5.95
22	A"	3314	2992	39.39
23	A"	3172	2864	21.63
24	A"	1664	1502	2.19
25	A"	1573	1420	9.12
26	A"	1528	1380	2.80
27	A"	1517	1370	0.21
28	A"	1433	1294	1.10
29	A"	1377	1244	31.38
30	A"	1342	1212	5.11
31	A"	1175	1061	62.57
32	A"	1125	1016	66.72
33	A"	1003	905	15.81
34	A"	941	850	13.95
35	A"	484	437	14.53
36	A"	247	223	3.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	-1.279	0.000
O2	0.007	-0.752	1.171
O3	0.007	-0.752	-1.171
C4	0.007	0.685	1.247
C5	0.007	0.685	-1.247
C6	0.671	1.264	0.000
H7	-0.416	-2.337	0.000
H8	-1.651	-1.055	0.000
H9	0.540	0.934	2.149
H10	-1.018	1.038	1.337
H11	0.540	0.934	-2.149
H12	-1.018	1.038	-1.337
H13	1.720	0.996	0.000
H14	0.599	2.346	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4152	1.4152	2.4017	2.4017	2.8377	1.0717	1.0870	3.2848	2.7099	3.2848	2.7099	3.2406	3.8151
O2	1.4152		2.3418	1.4392	2.8127	2.4240	2.0157	2.0524	2.0209	2.0692	3.7616	3.2472	2.7130	3.3647
O3	1.4152	2.3418		2.8127	1.4392	2.4240	2.0157	2.0524	3.7616	3.2472	2.0209	2.0692	2.7130	3.3647
C4	2.4017	1.4392	2.8127		2.4936	1.5266	3.2968	2.7077	1.0770	1.0874	3.4464	2.8020	2.1415	2.1598
C5	2.4017	2.8127	1.4392	2.4936		1.5266	3.2968	2.7077	3.4464	2.8020	1.0770	1.0874	2.1415	2.1598
C6	2.8377	2.4240	2.4240	1.5266	1.5266		3.7617	3.2817	2.1782	2.1660	2.1782	2.1660	1.0828	1.0849
H7	1.0717	2.0157	2.0157	3.2968	3.2968	3.7617		1.7804	4.0293	3.6800	4.0293	3.6800	3.9588	4.7924
H8	1.0870	2.0524	2.0524	2.7077	2.7077	3.2817	1.7804		3.6572	2.5631	3.6572	2.5631	3.9460	4.0783
H9	3.2848	2.0209	3.7616	1.0770	3.4464	2.1782	4.0293	3.6572		1.7594	4.2982	3.8197	2.4527	2.5722
H10	2.7099	2.0692	3.2472	1.0874	2.8020	2.1660	3.6800	2.5631	1.7594		3.8197	2.6743	3.0473	2.4727
H11	3.2848	3.7616	2.0209	3.4464	1.0770	2.1782	4.0293	3.6572	4.2982	3.8197		1.7594	2.4527	2.5722
H12	2.7099	3.2472	2.0692	2.8020	1.0874	2.1660	3.6800	2.5631	3.8197	2.6743	1.7594		3.0473	2.4727
H13	3.2406	2.7130	2.7130	2.1415	2.1415	1.0828	3.9588	3.9460	2.4527	3.0473	2.4527	3.0473		1.7553
H14	3.8151	3.3647	3.3647	2.1598	2.1598	1.0849	4.7924	4.0783	2.5722	2.4727	2.5722	2.4727	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	114.569	C1	O3	C5	114.569
O2	C1	O3	111.664	O2	C1	H7	107.497
O2	C1	H8	109.517	O2	C4	C6	109.597
O2	C4	H9	105.962	O2	C4	H10	109.167
O3	C1	H7	107.497	O3	C1	H8	109.517
O3	C5	C6	109.597	O3	C5	H11	105.962
O3	C5	H12	109.167	C4	C6	C5	109.515
C4	C6	H13	109.127	C4	C6	H14	110.445
C5	C6	H13	109.127	C5	C6	H14	110.445
C6	C4	H9	112.417	C6	C4	H10	110.790
C6	C5	H11	112.417	C6	C5	H12	110.790
H7	C1	H8	111.130	H9	C4	H10	108.756
H11	C5	H12	108.756	H13	C6	H14	108.146

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.334
2	O	-0.699
3	O	-0.699
4	C	0.011
5	C	0.011
6	C	-0.349
7	H	0.204
8	H	0.145
9	H	0.194
10	H	0.149
11	H	0.194
12	H	0.149
13	H	0.195
14	H	0.162

	x	y	z	Total
	-1.138	2.682	0.000	2.913
CHELPG
AIM
ESP

	x	y	z
x	5.916	0.360	0.000
y	0.360	6.972	0.000
z	0.000	0.000	6.294

<r²>	141.299
(<r²>)^1/2	11.887

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

using model chemistry: HF/6-31G

States and conformations

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