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	hartrees
Energy at 0K	-342.800597
Energy at 298.15K	-342.810501
HF Energy	-341.773730
Nuclear repulsion energy	271.081165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3059	6.32
2	A₁	3017	2860	166.32
3	A₁	1556	1475	4.22
4	A₁	1273	1207	21.53
5	A₁	1008	956	79.42
6	A₁	772	732	0.49
7	A₁	497	471	17.77
8	A₂	1448	1373	0.00
9	A₂	1291	1224	0.00
10	A₂	1000	947	0.00
11	E	3224	3056	24.88
11	E	3224	3056	24.88
12	E	3005	2848	19.71
12	E	3005	2848	19.71
13	E	1539	1459	2.01
13	E	1539	1459	2.01
14	E	1497	1419	29.09
14	E	1497	1419	29.09
15	E	1371	1300	1.24
15	E	1371	1300	1.24
16	E	1221	1157	207.86
16	E	1221	1157	207.86
17	E	1108	1051	74.83
17	E	1108	1051	74.83
18	E	974	923	51.06
18	E	974	923	51.06
19	E	536	508	7.77
19	E	536	508	7.77
20	E	323	306	0.21
20	E	323	306	0.21

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	-1.164	0.672	-0.271
O5	1.164	0.672	-0.271
O6	0.000	-1.344	-0.271
H7	0.000	2.324	-0.229
H8	0.000	1.346	1.286
H9	-2.012	-1.162	-0.229
H10	-1.166	-0.673	1.286
H11	2.012	-1.162	-0.229
H12	1.166	-0.673	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2891	2.2891	1.4087	1.4087	2.7042	1.0842	1.1014	3.2231	2.5594	3.2231	2.5594
C2	2.2891		2.2891	1.4087	2.7042	1.4087	3.2231	2.5594	1.0842	1.1014	3.2231	2.5594
C3	2.2891	2.2891		2.7042	1.4087	1.4087	3.2231	2.5594	3.2231	2.5594	1.0842	1.1014
O4	1.4087	1.4087	2.7042		2.3278	2.3278	2.0210	2.0574	2.0210	2.0574	3.6679	3.1081
O5	1.4087	2.7042	1.4087	2.3278		2.3278	2.0210	2.0574	3.6679	3.1081	2.0210	2.0574
O6	2.7042	1.4087	1.4087	2.3278	2.3278		3.6679	3.1081	2.0210	2.0574	2.0210	2.0574
H7	1.0842	3.2231	3.2231	2.0210	2.0210	3.6679		1.8031	4.0248	3.5546	4.0248	3.5546
H8	1.1014	2.5594	2.5594	2.0574	2.0574	3.1081	1.8031		3.5546	2.3317	3.5546	2.3317
H9	3.2231	1.0842	3.2231	2.0210	3.6679	2.0210	4.0248	3.5546		1.8031	4.0248	3.5546
H10	2.5594	1.1014	2.5594	2.0574	3.1081	2.0574	3.5546	2.3317	1.8031		3.5546	2.3317
H11	3.2231	3.2231	1.0842	3.6679	2.0210	2.0210	4.0248	3.5546	4.0248	3.5546		1.8031
H12	2.5594	2.5594	1.1014	3.1081	2.0574	2.0574	3.5546	2.3317	3.5546	2.3317	1.8031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.682	C1	O5	C3	108.682
C2	O6	C3	108.682	O4	C1	O5	111.432
O4	C1	H7	107.620	O4	C1	H8	109.493
O4	C2	O6	111.432	O4	C2	H9	107.620
O4	C2	H10	109.493	O5	C1	H7	107.620
O5	C1	H8	109.493	O5	C3	O6	111.432
O5	C3	H11	107.620	O5	C3	H12	109.493
O6	C2	H9	107.620	O6	C2	H10	109.493
O6	C3	H11	107.620	O6	C3	H12	109.493
H7	C1	H8	111.167	H9	C2	H10	111.167
H11	C3	H12	111.167

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

using model chemistry: MP2/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: MP2/TZVP

States and conformations

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