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	hartrees
Energy at 0K	-343.618138
Energy at 298.15K
HF Energy	-343.618138
Nuclear repulsion energy	272.204235

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.177
C2	-1.146	-0.662	0.177
C3	1.146	-0.662	0.177
O4	-1.156	0.667	-0.260
O5	1.156	0.667	-0.260
O6	0.000	-1.334	-0.260
H7	0.000	2.319	-0.254
H8	0.000	1.376	1.278
H9	-2.008	-1.160	-0.254
H10	-1.191	-0.688	1.278
H11	2.008	-1.160	-0.254
H12	1.191	-0.688	1.278

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2920	2.2920	1.3989	1.3989	2.6934	1.0851	1.1025	3.2224	2.5840	3.2224	2.5840
C2	2.2920		2.2920	1.3989	2.6934	1.3989	3.2224	2.5840	1.0851	1.1025	3.2224	2.5840
C3	2.2920	2.2920		2.6934	1.3989	1.3989	3.2224	2.5840	3.2224	2.5840	1.0851	1.1025
O4	1.3989	1.3989	2.6934		2.3112	2.3112	2.0160	2.0504	2.0160	2.0504	3.6535	3.1164
O5	1.3989	2.6934	1.3989	2.3112		2.3112	2.0160	2.0504	3.6535	3.1164	2.0160	2.0504
O6	2.6934	1.3989	1.3989	2.3112	2.3112		3.6535	3.1164	2.0160	2.0504	2.0160	2.0504
H7	1.0851	3.2224	3.2224	2.0160	2.0160	3.6535		1.7993	4.0169	3.5790	4.0169	3.5790
H8	1.1025	2.5840	2.5840	2.0504	2.0504	3.1164	1.7993		3.5790	2.3829	3.5790	2.3829
H9	3.2224	1.0851	3.2224	2.0160	3.6535	2.0160	4.0169	3.5790		1.7993	4.0169	3.5790
H10	2.5840	1.1025	2.5840	2.0504	3.1164	2.0504	3.5790	2.3829	1.7993		3.5790	2.3829
H11	3.2224	3.2224	1.0851	3.6535	2.0160	2.0160	4.0169	3.5790	4.0169	3.5790		1.7993
H12	2.5840	2.5840	1.1025	3.1164	2.0504	2.0504	3.5790	2.3829	3.5790	2.3829	1.7993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.011	C1	O5	C3	110.011
C2	O6	C3	110.011	O4	C1	O5	111.391
O4	C1	H7	107.840	O4	C1	H8	109.541
O4	C2	O6	111.391	O4	C2	H9	107.840
O4	C2	H10	109.541	O5	C1	H7	107.840
O5	C1	H8	109.541	O5	C3	O6	111.391
O5	C3	H11	107.840	O5	C3	H12	109.541
O6	C2	H9	107.840	O6	C2	H10	109.541
O6	C3	H11	107.840	O6	C3	H12	109.541
H7	C1	H8	110.668	H9	C2	H10	110.668
H11	C3	H12	110.668

Number	Element	Mulliken
1	C	0.403
2	C	0.403
3	C	0.403
4	O	-0.381
5	O	-0.381
6	O	-0.381
7	H	0.080
8	H	-0.103
9	H	0.080
10	H	-0.103
11	H	0.080
12	H	-0.103

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)

using model chemistry: wB97X-D/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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<r²>	125.231
(<r²>)^1/2	11.191

All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)