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	hartrees
Energy at 0K	-342.835421
Energy at 298.15K
HF Energy	-341.774598
Nuclear repulsion energy	271.292616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3059	7.08
2	A₁	3011	2873	168.61
3	A₁	1567	1495	3.10
4	A₁	1288	1230	24.08
5	A₁	1018	972	79.93
6	A₁	786	750	0.74
7	A₁	491	469	18.63
8	A₂	1453	1387	0.00
9	A₂	1297	1238	0.00
10	A₂	1043	996	0.00
11	E	3202	3056	29.90
11	E	3202	3056	29.90
12	E	2995	2858	19.14
12	E	2995	2858	19.14
13	E	1549	1478	1.72
13	E	1549	1478	1.72
14	E	1508	1439	36.85
14	E	1508	1439	36.85
15	E	1379	1316	1.96
15	E	1379	1316	1.96
16	E	1237	1180	224.18
16	E	1237	1180	224.17
17	E	1117	1066	60.21
17	E	1117	1066	60.22
18	E	990	945	40.17
18	E	990	945	40.17
19	E	544	519	7.60
19	E	544	519	7.60
20	E	318	303	0.28
20	E	318	303	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.183
C2	-1.147	-0.662	0.183
C3	1.147	-0.662	0.183
O4	-1.161	0.670	-0.268
O5	1.161	0.670	-0.268
O6	0.000	-1.340	-0.268
H7	0.000	2.325	-0.237
H8	0.000	1.360	1.284
H9	-2.013	-1.162	-0.237
H10	-1.178	-0.680	1.284
H11	2.013	-1.162	-0.237
H12	1.178	-0.680	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2931	2.2931	1.4063	1.4063	2.7021	1.0852	1.1018	3.2267	2.5718	3.2267	2.5718
C2	2.2931		2.2931	1.4063	2.7021	1.4063	3.2267	2.5718	1.0852	1.1018	3.2267	2.5718
C3	2.2931	2.2931		2.7021	1.4063	1.4063	3.2267	2.5718	3.2267	2.5718	1.0852	1.1018
O4	1.4063	1.4063	2.7021		2.3216	2.3216	2.0215	2.0567	2.0215	2.0567	3.6654	3.1141
O5	1.4063	2.7021	1.4063	2.3216		2.3216	2.0215	2.0567	3.6654	3.1141	2.0215	2.0567
O6	2.7021	1.4063	1.4063	2.3216	2.3216		3.6654	3.1141	2.0215	2.0567	2.0215	2.0567
H7	1.0852	3.2267	3.2267	2.0215	2.0215	3.6654		1.8010	4.0267	3.5675	4.0267	3.5675
H8	1.1018	2.5718	2.5718	2.0567	2.0567	3.1141	1.8010		3.5675	2.3551	3.5675	2.3551
H9	3.2267	1.0852	3.2267	2.0215	3.6654	2.0215	4.0267	3.5675		1.8010	4.0267	3.5675
H10	2.5718	1.1018	2.5718	2.0567	3.1141	2.0567	3.5675	2.3551	1.8010		3.5675	2.3551
H11	3.2267	3.2267	1.0852	3.6654	2.0215	2.0215	4.0267	3.5675	4.0267	3.5675		1.8010
H12	2.5718	2.5718	1.1018	3.1141	2.0567	2.0567	3.5675	2.3551	3.5675	2.3551	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.235	C1	O5	C3	109.235
C2	O6	C3	109.235	O4	C1	O5	111.268
O4	C1	H7	107.759	O4	C1	H8	109.581
O4	C2	O6	111.268	O4	C2	H9	107.759
O4	C2	H10	109.581	O5	C1	H7	107.759
O5	C1	H8	109.581	O5	C3	O6	111.268
O5	C3	H11	107.759	O5	C3	H12	109.581
O6	C2	H9	107.759	O6	C2	H10	109.581
O6	C3	H11	107.759	O6	C3	H12	109.581
H7	C1	H8	110.871	H9	C2	H10	110.871
H11	C3	H12	110.871

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

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

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