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	hartrees
Energy at 0K	-342.986305
Energy at 298.15K
HF Energy	-341.782188
Nuclear repulsion energy	271.826382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3024	4.31
2	A₁	3006	2836	148.20
3	A₁	1545	1458	5.59
4	A₁	1256	1185	20.01
5	A₁	1003	947	72.05
6	A₁	763	720	0.56
7	A₁	486	459	18.69
8	A₂	1417	1337	0.00
9	A₂	1269	1197	0.00
10	A₂	1000	943	0.00
11	E	3203	3022	20.06
11	E	3203	3022	20.06
12	E	2995	2825	19.91
12	E	2995	2825	19.91
13	E	1527	1441	1.25
13	E	1527	1441	1.25
14	E	1452	1369	17.77
14	E	1452	1369	17.77
15	E	1348	1272	2.04
15	E	1348	1272	2.04
16	E	1215	1146	227.89
16	E	1215	1146	227.89
17	E	1100	1038	51.54
17	E	1100	1038	51.54
18	E	974	919	54.96
18	E	974	919	54.96
19	E	531	501	8.77
19	E	531	501	8.77
20	E	308	290	0.05
20	E	308	290	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.319	0.183
C2	-1.143	-0.660	0.183
C3	1.143	-0.660	0.183
O4	-1.159	0.669	-0.269
O5	1.159	0.669	-0.269
O6	0.000	-1.339	-0.269
H7	0.000	2.322	-0.228
H8	0.000	1.340	1.284
H9	-2.011	-1.161	-0.228
H10	-1.160	-0.670	1.284
H11	2.011	-1.161	-0.228
H12	1.160	-0.670	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2853	2.2853	1.4042	1.4042	2.6965	1.0841	1.1005	3.2199	2.5523	3.2199	2.5523
C2	2.2853		2.2853	1.4042	2.6965	1.4042	3.2199	2.5523	1.0841	1.1005	3.2199	2.5523
C3	2.2853	2.2853		2.6965	1.4042	1.4042	3.2199	2.5523	3.2199	2.5523	1.0841	1.1005
O4	1.4042	1.4042	2.6965		2.3189	2.3189	2.0194	2.0507	2.0194	2.0507	3.6614	3.0962
O5	1.4042	2.6965	1.4042	2.3189		2.3189	2.0194	2.0507	3.6614	3.0962	2.0194	2.0507
O6	2.6965	1.4042	1.4042	2.3189	2.3189		3.6614	3.0962	2.0194	2.0507	2.0194	2.0507
H7	1.0841	3.2199	3.2199	2.0194	2.0194	3.6614		1.8032	4.0224	3.5477	4.0224	3.5477
H8	1.1005	2.5523	2.5523	2.0507	2.0507	3.0962	1.8032		3.5477	2.3206	3.5477	2.3206
H9	3.2199	1.0841	3.2199	2.0194	3.6614	2.0194	4.0224	3.5477		1.8032	4.0224	3.5477
H10	2.5523	1.1005	2.5523	2.0507	3.0962	2.0507	3.5477	2.3206	1.8032		3.5477	2.3206
H11	3.2199	3.2199	1.0841	3.6614	2.0194	2.0194	4.0224	3.5477	4.0224	3.5477		1.8032
H12	2.5523	2.5523	1.1005	3.0962	2.0507	2.0507	3.5477	2.3206	3.5477	2.3206	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.927	C1	O5	C3	108.927
C2	O6	C3	108.927	O4	C1	O5	111.320
O4	C1	H7	107.805	O4	C1	H8	109.322
O4	C2	O6	111.320	O4	C2	H9	107.805
O4	C2	H10	109.322	O5	C1	H7	107.805
O5	C1	H8	109.322	O5	C3	O6	111.320
O5	C3	H11	107.805	O5	C3	H12	109.322
O6	C2	H9	107.805	O6	C2	H10	109.322
O6	C3	H11	107.805	O6	C3	H12	109.322
H7	C1	H8	111.263	H9	C2	H10	111.263
H11	C3	H12	111.263

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

using model chemistry: MP2/6-311+G(3df,2p)

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: MP2/6-311+G(3df,2p)

States and conformations

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