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	hartrees
Energy at 0K	-307.811844
Energy at 298.15K
Nuclear repulsion energy	264.891301

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	-1.217	0.000
O2	0.017	-0.764	1.170
O3	0.017	-0.764	-1.170
C4	0.017	0.661	1.243
C5	0.017	0.661	-1.243
C6	0.673	1.256	0.000
H7	-0.552	-2.301	0.000
H8	-1.666	-0.889	0.000
H9	0.552	0.923	2.153
H10	-1.017	1.020	1.337
H11	0.552	0.923	-2.153
H12	-1.017	1.020	-1.337
H13	1.736	1.015	0.000
H14	0.570	2.343	0.000

	C1	O2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.4043	1.4043	2.3377	2.3377	2.7870	1.0860	1.1027	3.2511	2.6367	3.2511	2.6367	3.2406	3.7513
O2	1.4043		2.3407	1.4260	2.8019	2.4246	2.0141	2.0537	2.0238	2.0681	3.7647	3.2462	2.7368	3.3657
O3	1.4043	2.3407		2.8019	1.4260	2.4246	2.0141	2.0537	3.7647	3.2462	2.0238	2.0681	2.7368	3.3657
C4	2.3377	1.4260	2.8019		2.4852	1.5259	3.2616	2.6031	1.0878	1.0987	3.4471	2.8025	2.1506	2.1636
C5	2.3377	2.8019	1.4260	2.4852		1.5259	3.2616	2.6031	3.4471	2.8025	1.0878	1.0987	2.1506	2.1636
C6	2.7870	2.4246	2.4246	1.5259	1.5259		3.7619	3.1729	2.1815	2.1675	2.1815	2.1675	1.0906	1.0919
H7	1.0860	2.0141	2.0141	3.2616	3.2616	3.7619		1.7989	4.0306	3.6098	4.0306	3.6098	4.0290	4.7777
H8	1.1027	2.0537	2.0537	2.6031	2.6031	3.1729	1.7989		3.5826	2.4188	3.5826	2.4188	3.8986	3.9297
H9	3.2511	2.0238	3.7647	1.0878	3.4471	2.1815	4.0306	3.5826		1.7709	4.3051	3.8277	2.4584	2.5790
H10	2.6367	2.0681	3.2462	1.0987	2.8025	2.1675	3.6098	2.4188	1.7709		3.8277	2.6747	3.0606	2.4613
H11	3.2511	3.7647	2.0238	3.4471	1.0878	2.1815	4.0306	3.5826	4.3051	3.8277		1.7709	2.4584	2.5790
H12	2.6367	3.2462	2.0681	2.8025	1.0987	2.1675	3.6098	2.4188	3.8277	2.6747	1.7709		3.0606	2.4613
H13	3.2406	2.7368	2.7368	2.1506	2.1506	1.0906	4.0290	3.8986	2.4584	3.0606	2.4584	3.0606		1.7673
H14	3.7513	3.3657	3.3657	2.1636	2.1636	1.0919	4.7777	3.9297	2.5790	2.4613	2.5790	2.4613	1.7673

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C4	111.370	C1	O3	C5	111.370
O2	C1	O3	112.898	O2	C1	H7	107.260
O2	C1	H8	109.418	O2	C4	C6	110.403
O2	C4	H9	106.460	O2	C4	H10	109.316
O3	C1	H7	107.260	O3	C1	H8	109.418
O3	C5	C6	110.403	O3	C5	H11	106.460
O3	C5	H12	109.316	C4	C6	C5	109.047
C4	C6	H13	109.434	C4	C6	H14	110.382
C5	C6	H13	109.434	C5	C6	H14	110.382
C6	C4	H9	112.072	C6	C4	H10	110.293
C6	C5	H11	112.072	C6	C5	H12	110.293
H7	C1	H8	110.550	H9	C4	H10	108.179
H11	C5	H12	108.179	H13	C6	H14	108.144

Number	Element	Mulliken
1	C	0.068
2	O	-0.854
3	O	-0.854
4	C	-0.166
5	C	-0.166
6	C	-0.655
7	H	0.507
8	H	0.186
9	H	0.477
10	H	0.173
11	H	0.477
12	H	0.173
13	H	0.225
14	H	0.409

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

using model chemistry: B3LYP/aug-cc-pVQZ

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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	x	y	z	Total
	-0.711	1.975	0.000	2.099
CHELPG
AIM
ESP

<r²>	139.882
(<r²>)^1/2	11.827

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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