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	hartrees
Energy at 0K	-343.019539
Energy at 298.15K
HF Energy	-341.784873
Nuclear repulsion energy	271.752800

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.321	0.181
C2	-1.144	-0.661	0.181
C3	1.144	-0.661	0.181
O4	-1.160	0.670	-0.267
O5	1.160	0.670	-0.267
O6	0.000	-1.339	-0.267
H7	0.000	2.322	-0.235
H8	0.000	1.355	1.281
H9	-2.011	-1.161	-0.235
H10	-1.173	-0.677	1.281
H11	2.011	-1.161	-0.235
H12	1.173	-0.677	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2884	2.2884	1.4037	1.4037	2.6977	1.0841	1.1001	3.2216	2.5652	3.2216	2.5652
C2	2.2884		2.2884	1.4037	2.6977	1.4037	3.2216	2.5652	1.0841	1.1001	3.2216	2.5652
C3	2.2884	2.2884		2.6977	1.4037	1.4037	3.2216	2.5652	3.2216	2.5652	1.0841	1.1001
O4	1.4037	1.4037	2.6977		2.3192	2.3192	2.0191	2.0518	2.0191	2.0518	3.6612	3.1068
O5	1.4037	2.6977	1.4037	2.3192		2.3192	2.0191	2.0518	3.6612	3.1068	2.0191	2.0518
O6	2.6977	1.4037	1.4037	2.3192	2.3192		3.6612	3.1068	2.0191	2.0518	2.0191	2.0518
H7	1.0841	3.2216	3.2216	2.0191	2.0191	3.6612		1.7984	4.0219	3.5598	4.0219	3.5598
H8	1.1001	2.5652	2.5652	2.0518	2.0518	3.1068	1.7984		3.5598	2.3467	3.5598	2.3467
H9	3.2216	1.0841	3.2216	2.0191	3.6612	2.0191	4.0219	3.5598		1.7984	4.0219	3.5598
H10	2.5652	1.1001	2.5652	2.0518	3.1068	2.0518	3.5598	2.3467	1.7984		3.5598	2.3467
H11	3.2216	3.2216	1.0841	3.6612	2.0191	2.0191	4.0219	3.5598	4.0219	3.5598		1.7984
H12	2.5652	2.5652	1.1001	3.1068	2.0518	2.0518	3.5598	2.3467	3.5598	2.3467	1.7984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.203	C1	O5	C3	109.203
C2	O6	C3	109.203	O4	C1	O5	111.407
O4	C1	H7	107.814	O4	C1	H8	109.473
O4	C2	O6	111.407	O4	C2	H9	107.814
O4	C2	H10	109.473	O5	C1	H7	107.814
O5	C1	H8	109.473	O5	C3	O6	111.407
O5	C3	H11	107.814	O5	C3	H12	109.473
O6	C2	H9	107.814	O6	C2	H10	109.473
O6	C3	H11	107.814	O6	C3	H12	109.473
H7	C1	H8	110.845	H9	C2	H10	110.845
H11	C3	H12	110.845

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

using model chemistry: QCISD/cc-pVTZ

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

using model chemistry: QCISD/cc-pVTZ

States and conformations

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