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	hartrees
Energy at 0K	-305.609819
Energy at 298.15K	-305.620862
Nuclear repulsion energy	259.091638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3051	26.66
2	A'	3068	3040	19.91
3	A'	3054	3026	14.23
4	A'	3000	2972	16.88
5	A'	2908	2881	94.34
6	A'	2851	2825	81.72
7	A'	1498	1485	12.56
8	A'	1482	1469	0.53
9	A'	1466	1453	8.14
10	A'	1361	1349	11.15
11	A'	1286	1274	3.16
12	A'	1152	1141	4.58
13	A'	1086	1076	76.37
14	A'	1053	1043	44.72
15	A'	950	942	39.44
16	A'	870	862	3.10
17	A'	800	793	8.46
18	A'	596	590	5.54
19	A'	461	457	1.03
20	A'	417	414	11.91
21	A'	264	261	2.25
22	A"	3055	3027	34.75
23	A"	2899	2872	19.90
24	A"	1487	1473	3.37
25	A"	1401	1388	2.56
26	A"	1357	1345	0.64
27	A"	1339	1327	3.72
28	A"	1280	1268	0.07
29	A"	1231	1220	11.70
30	A"	1182	1171	5.40
31	A"	1014	1005	0.12
32	A"	939	931	83.89
33	A"	900	892	27.27
34	A"	841	834	14.66
35	A"	436	432	8.58
36	A"	250	247	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.656	-1.216	0.000
O2	0.015	-0.789	1.218
O3	0.015	-0.789	-1.218
C4	0.015	0.690	1.253
C5	0.015	0.690	-1.253
C6	0.726	1.245	0.000
H7	-0.627	-2.313	0.000
H8	-1.705	-0.835	0.000
H9	0.536	0.967	2.182
H10	-1.030	1.072	1.283
H11	0.536	0.967	-2.182
H12	-1.030	1.072	-1.283
H13	1.771	0.894	0.000
H14	0.705	2.350	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4553	1.4553	2.3770	2.3770	2.8218	1.0981	1.1161	3.3088	2.6500	3.3088	2.6500	3.2159	3.8166
O2	1.4553		2.4369	1.4788	2.8795	2.4747	2.0544	2.1090	2.0697	2.1357	3.8626	3.2888	2.7200	3.4368
O3	1.4553	2.4369		2.8795	1.4788	2.4747	2.0544	2.1090	3.8626	3.2888	2.0697	2.1357	2.7200	3.4368
C4	2.3770	1.4788	2.8795		2.5051	1.5431	3.3163	2.6179	1.1010	1.1134	3.4851	2.7695	2.1663	2.1912
C5	2.3770	2.8795	1.4788	2.5051		1.5431	3.3163	2.6179	3.4851	2.7695	1.1010	1.1134	2.1663	2.1912
C6	2.8218	2.4747	2.4747	1.5431	1.5431		3.8061	3.1989	2.2080	2.1812	2.2080	2.1812	1.1028	1.1053
H7	1.0981	2.0544	2.0544	3.3163	3.3163	3.8061		1.8305	4.1079	3.6433	4.1079	3.6433	4.0042	4.8495
H8	1.1161	2.1090	2.1090	2.6179	2.6179	3.1989	1.8305		3.6099	2.3961	3.6099	2.3961	3.8824	3.9941
H9	3.3088	2.0697	3.8626	1.1010	3.4851	2.2080	4.1079	3.6099		1.8081	4.3645	3.8042	2.5088	2.5889
H10	2.6500	2.1357	3.2888	1.1134	2.7695	2.1812	3.6433	2.3961	1.8081		3.8042	2.5668	3.0859	2.5078
H11	3.3088	3.8626	2.0697	3.4851	1.1010	2.2080	4.1079	3.6099	4.3645	3.8042		1.8081	2.5088	2.5889
H12	2.6500	3.2888	2.1357	2.7695	1.1134	2.1812	3.6433	2.3961	3.8042	2.5668	1.8081		3.0859	2.5078
H13	3.2159	2.7200	2.7200	2.1663	2.1663	1.1028	4.0042	3.8824	2.5088	3.0859	2.5088	3.0859		1.8042
H14	3.8166	3.4368	3.4368	2.1912	2.1912	1.1053	4.8495	3.9941	2.5889	2.5078	2.5889	2.5078	1.8042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	108.209	C1	O3	C5	108.209
O2	C1	O3	113.701	O2	C1	H7	106.296
O2	C1	H8	109.494	O2	C4	C6	109.929
O2	C4	H9	105.764	O2	C4	H10	110.151
O3	C1	H7	106.296	O3	C1	H8	109.494
O3	C5	C6	109.929	O3	C5	H11	105.764
O3	C5	H12	110.151	C4	C6	C5	108.522
C4	C6	H13	108.779	C4	C6	H14	110.564
C5	C6	H13	108.779	C5	C6	H14	110.564
C6	C4	H9	112.162	C6	C4	H10	109.314
C6	C5	H11	112.162	C6	C5	H12	109.314
H7	C1	H8	111.517	H9	C4	H10	109.471
H11	C5	H12	109.471	H13	C6	H14	109.587

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

using model chemistry: PBEPBE/3-21G

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	0.009
2	O	-0.424
3	O	-0.424
4	C	-0.197
5	C	-0.197
6	C	-0.446
7	H	0.233
8	H	0.177
9	H	0.226
10	H	0.190
11	H	0.226
12	H	0.190
13	H	0.236
14	H	0.202

	x	y	z	Total
	-0.750	2.013	0.000	2.149
CHELPG
AIM
ESP

	x	y	z
x	6.160	0.533	0.000
y	0.533	7.448	0.000
z	0.000	0.000	6.766

<r²>	143.941
(<r²>)^1/2	11.998

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

using model chemistry: PBEPBE/3-21G

States and conformations

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