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	hartrees
Energy at 0K	-307.563082
Energy at 298.15K	-307.574261
HF Energy	-307.563082
Nuclear repulsion energy	263.611228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3035	37.36
2	A'	3051	3007	36.38
3	A'	3037	2993	34.17
4	A'	2985	2943	30.17
5	A'	2903	2861	139.09
6	A'	2845	2804	98.23
7	A'	1478	1457	5.46
8	A'	1464	1443	0.31
9	A'	1438	1417	5.54
10	A'	1378	1358	15.97
11	A'	1292	1274	5.37
12	A'	1178	1161	31.41
13	A'	1134	1118	114.25
14	A'	1080	1064	44.94
15	A'	976	962	39.95
16	A'	888	876	13.41
17	A'	818	806	15.65
18	A'	635	626	3.56
19	A'	482	475	0.45
20	A'	430	424	9.94
21	A'	263	260	1.58
22	A"	3048	3004	56.20
23	A"	2894	2852	25.10
24	A"	1464	1443	4.61
25	A"	1406	1386	11.39
26	A"	1353	1333	0.53
27	A"	1337	1318	0.06
28	A"	1302	1283	1.01
29	A"	1224	1206	23.32
30	A"	1203	1186	0.21
31	A"	1016	1001	0.26
32	A"	971	957	124.77
33	A"	891	878	30.74
34	A"	868	856	9.96
35	A"	454	448	6.26
36	A"	259	255	1.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.625	-1.209	0.000
O2	0.017	-0.770	1.181
O3	0.017	-0.770	-1.181
C4	0.017	0.664	1.245
C5	0.017	0.664	-1.245
C6	0.689	1.252	0.000
H7	-0.578	-2.300	0.000
H8	-1.679	-0.856	0.000
H9	0.545	0.930	2.166
H10	-1.025	1.029	1.321
H11	0.545	0.930	-2.166
H12	-1.025	1.029	-1.321
H13	1.752	0.980	0.000
H14	0.610	2.348	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4142	1.4142	2.3380	2.3380	2.7896	1.0924	1.1116	3.2609	2.6291	3.2609	2.6291	3.2307	3.7654
O2	1.4142		2.3624	1.4346	2.8177	2.4361	2.0225	2.0688	2.0340	2.0835	3.7906	3.2531	2.7322	3.3867
O3	1.4142	2.3624		2.8177	1.4346	2.4361	2.0225	2.0688	3.7906	3.2531	2.0340	2.0835	2.7322	3.3867
C4	2.3380	1.4346	2.8177		2.4895	1.5322	3.2688	2.5954	1.0946	1.1070	3.4613	2.7933	2.1584	2.1772
C5	2.3380	2.8177	1.4346	2.4895		1.5322	3.2688	2.5954	3.4613	2.7933	1.0946	1.1070	2.1584	2.1772
C6	2.7896	2.4361	2.4361	1.5322	1.5322		3.7712	3.1708	2.1941	2.1756	2.1941	2.1756	1.0971	1.0991
H7	1.0924	2.0225	2.0225	3.2688	3.2688	3.7712		1.8161	4.0477	3.6094	4.0477	3.6094	4.0227	4.7978
H8	1.1116	2.0688	2.0688	2.5954	2.5954	3.1708	1.8161		3.5818	2.3931	3.5818	2.3931	3.8913	3.9384
H9	3.2609	2.0340	3.7906	1.0946	3.4613	2.1941	4.0477	3.5818		1.7859	4.3311	3.8252	2.4794	2.5895
H10	2.6291	2.0835	3.2531	1.1070	2.7933	2.1756	3.6094	2.3931	1.7859		3.8252	2.6420	3.0755	2.4819
H11	3.2609	3.7906	2.0340	3.4613	1.0946	2.1941	4.0477	3.5818	4.3311	3.8252		1.7859	2.4794	2.5895
H12	2.6291	3.2531	2.0835	2.7933	1.1070	2.1756	3.6094	2.3931	3.8252	2.6420	1.7859		3.0755	2.4819
H13	3.2307	2.7322	2.7322	2.1584	2.1584	1.0971	4.0227	3.8913	2.4794	3.0755	2.4794	3.0755		1.7824
H14	3.7654	3.3867	3.3867	2.1772	2.1772	1.0991	4.7978	3.9384	2.5895	2.4819	2.5895	2.4819	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.412	C1	O3	C5	111.412
O2	C1	O3	113.290	O2	C1	H7	107.166
O2	C1	H8	109.451	O2	C4	C6	110.839
O2	C4	H9	106.965	O2	C4	H10	110.507
O3	C1	H7	107.166	O3	C1	H8	109.451
O3	C5	C6	110.839	O3	C5	H11	106.965
O3	C5	H12	110.507	C4	C6	C5	108.053
C4	C6	H13	108.947	C4	C6	H14	110.952
C5	C6	H13	108.947	C5	C6	H14	110.952
C6	C4	H9	111.304	C6	C4	H10	109.387
C6	C5	H11	111.304	C6	C5	H12	109.387
H7	C1	H8	110.261	H9	C4	H10	107.775
H11	C5	H12	107.775	H13	C6	H14	108.946

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

using model chemistry: B97D3/6-311G**

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	0.147
2	O	-0.343
3	O	-0.343
4	C	-0.051
5	C	-0.051
6	C	-0.213
7	H	0.118
8	H	0.078
9	H	0.119
10	H	0.094
11	H	0.119
12	H	0.094
13	H	0.123
14	H	0.107

	x	y	z	Total
	-0.647	1.837	0.000	1.948
CHELPG
AIM
ESP

	x	y	z
x	7.225	0.522	0.000
y	0.522	8.205	0.000
z	0.000	0.000	7.704

<r²>	140.495
(<r²>)^1/2	11.853

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

using model chemistry: B97D3/6-311G**

States and conformations

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