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	hartrees
Energy at 0K	-343.019364
Energy at 298.15K
HF Energy	-341.788979
Nuclear repulsion energy	271.206976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3050	4.13
2	A₁	3001	2859	148.35
3	A₁	1541	1469	5.68
4	A₁	1250	1191	19.44
5	A₁	995	948	71.41
6	A₁	757	721	0.57
7	A₁	482	459	18.11
8	A₂	1408	1342	0.00
9	A₂	1261	1201	0.00
10	A₂	990	943	0.00
11	E	3199	3048	19.65
11	E	3199	3048	19.65
12	E	2991	2850	18.82
12	E	2991	2850	18.82
13	E	1523	1451	1.12
13	E	1523	1451	1.12
14	E	1442	1374	17.30
14	E	1442	1374	17.30
15	E	1341	1278	1.98
15	E	1341	1278	1.98
16	E	1205	1148	225.58
16	E	1205	1148	225.58
17	E	1092	1040	52.19
17	E	1092	1040	52.19
18	E	968	922	53.96
18	E	968	922	53.96
19	E	527	503	8.42
19	E	527	503	8.42
20	E	305	291	0.06
20	E	305	291	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.322	0.185
C2	-1.145	-0.661	0.185
C3	1.145	-0.661	0.185
O4	-1.163	0.672	-0.271
O5	1.163	0.672	-0.271
O6	0.000	-1.343	-0.271
H7	0.000	2.324	-0.228
H8	0.000	1.340	1.285
H9	-2.013	-1.162	-0.228
H10	-1.160	-0.670	1.285
H11	2.013	-1.162	-0.228
H12	1.160	-0.670	1.285

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2890	2.2890	1.4082	1.4082	2.7034	1.0841	1.1004	3.2234	2.5539	3.2234	2.5539
C2	2.2890		2.2890	1.4082	2.7034	1.4082	3.2234	2.5539	1.0841	1.1004	3.2234	2.5539
C3	2.2890	2.2890		2.7034	1.4082	1.4082	3.2234	2.5539	3.2234	2.5539	1.0841	1.1004
O4	1.4082	1.4082	2.7034		2.3264	2.3264	2.0214	2.0542	2.0214	2.0542	3.6677	3.1013
O5	1.4082	2.7034	1.4082	2.3264		2.3264	2.0214	2.0542	3.6677	3.1013	2.0214	2.0542
O6	2.7034	1.4082	1.4082	2.3264	2.3264		3.6677	3.1013	2.0214	2.0542	2.0214	2.0542
H7	1.0841	3.2234	3.2234	2.0214	2.0214	3.6677		1.8047	4.0257	3.5494	4.0257	3.5494
H8	1.1004	2.5539	2.5539	2.0542	2.0542	3.1013	1.8047		3.5494	2.3204	3.5494	2.3204
H9	3.2234	1.0841	3.2234	2.0214	3.6677	2.0214	4.0257	3.5494		1.8047	4.0257	3.5494
H10	2.5539	1.1004	2.5539	2.0542	3.1013	2.0542	3.5494	2.3204	1.8047		3.5494	2.3204
H11	3.2234	3.2234	1.0841	3.6677	2.0214	2.0214	4.0257	3.5494	4.0257	3.5494		1.8047
H12	2.5539	2.5539	1.1004	3.1013	2.0542	2.0542	3.5494	2.3204	3.5494	2.3204	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.730	C1	O5	C3	108.730
C2	O6	C3	108.730	O4	C1	O5	111.387
O4	C1	H7	107.692	O4	C1	H8	109.329
O4	C2	O6	111.387	O4	C2	H9	107.692
O4	C2	H10	109.329	O5	C1	H7	107.692
O5	C1	H8	109.329	O5	C3	O6	111.387
O5	C3	H11	107.692	O5	C3	H12	109.329
O6	C2	H9	107.692	O6	C2	H10	109.329
O6	C3	H11	107.692	O6	C3	H12	109.329
H7	C1	H8	111.407	H9	C2	H10	111.407
H11	C3	H12	111.407

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVTZ

States and conformations

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