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	hartrees
Energy at 0K	-342.761989
Energy at 298.15K
HF Energy	-341.702707
Nuclear repulsion energy	269.922565

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.331	0.183
C2	-1.152	-0.665	0.183
C3	1.152	-0.665	0.183
O4	-1.166	0.673	-0.269
O5	1.166	0.673	-0.269
O6	0.000	-1.347	-0.269
H7	0.000	2.339	-0.241
H8	0.000	1.365	1.292
H9	-2.026	-1.170	-0.241
H10	-1.182	-0.682	1.292
H11	2.026	-1.170	-0.241
H12	1.182	-0.682	1.292

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3046	2.3046	1.4128	1.4128	2.7151	1.0943	1.1098	3.2458	2.5844	3.2458	2.5844
C2	2.3046		2.3046	1.4128	2.7151	1.4128	3.2458	2.5844	1.0943	1.1098	3.2458	2.5844
C3	2.3046	2.3046		2.7151	1.4128	1.4128	3.2458	2.5844	3.2458	2.5844	1.0943	1.1098
O4	1.4128	1.4128	2.7151		2.3325	2.3325	2.0337	2.0675	2.0337	2.0675	3.6860	3.1286
O5	1.4128	2.7151	1.4128	2.3325		2.3325	2.0337	2.0675	3.6860	3.1286	2.0337	2.0675
O6	2.7151	1.4128	1.4128	2.3325	2.3325		3.6860	3.1286	2.0337	2.0675	2.0337	2.0675
H7	1.0943	3.2458	3.2458	2.0337	2.0337	3.6860		1.8172	4.0517	3.5888	4.0517	3.5888
H8	1.1098	2.5844	2.5844	2.0675	2.0675	3.1286	1.8172		3.5888	2.3637	3.5888	2.3637
H9	3.2458	1.0943	3.2458	2.0337	3.6860	2.0337	4.0517	3.5888		1.8172	4.0517	3.5888
H10	2.5844	1.1098	2.5844	2.0675	3.1286	2.0675	3.5888	2.3637	1.8172		3.5888	2.3637
H11	3.2458	3.2458	1.0943	3.6860	2.0337	2.0337	4.0517	3.5888	4.0517	3.5888		1.8172
H12	2.5844	2.5844	1.1098	3.1286	2.0675	2.0675	3.5888	2.3637	3.5888	2.3637	1.8172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.295	C1	O5	C3	109.295
C2	O6	C3	109.295	O4	C1	O5	111.274
O4	C1	H7	107.745	O4	C1	H8	109.500
O4	C2	O6	111.274	O4	C2	H9	107.745
O4	C2	H10	109.500	O5	C1	H7	107.745
O5	C1	H8	109.500	O5	C3	O6	111.274
O5	C3	H11	107.745	O5	C3	H12	109.500
O6	C2	H9	107.745	O6	C2	H10	109.500
O6	C3	H11	107.745	O6	C3	H12	109.500
H7	C1	H8	111.062	H9	C2	H10	111.062
H11	C3	H12	111.062

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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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: MP3=FULL/aug-cc-pVDZ

States and conformations

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