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	hartrees
Energy at 0K	-343.252536
Energy at 298.15K
HF Energy	-342.932295
Nuclear repulsion energy	270.407563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3202	3202	12.47
2	A₁	3002	3002	183.92
3	A₁	1560	1560	4.50
4	A₁	1262	1262	22.51
5	A₁	998	998	80.57
6	A₁	762	762	0.61
7	A₁	469	469	19.62
8	A₂	1419	1419	0.00
9	A₂	1267	1267	0.00
10	A₂	984	984	0.00
11	E	3199	3199	34.11
11	E	3199	3199	34.11
12	E	2984	2984	24.11
12	E	2984	2984	24.11
13	E	1542	1542	0.25
13	E	1542	1542	0.25
14	E	1472	1472	38.08
14	E	1472	1472	38.08
15	E	1350	1350	1.03
15	E	1350	1350	1.03
16	E	1210	1210	225.42
16	E	1210	1210	225.42
17	E	1101	1101	60.41
17	E	1101	1101	60.42
18	E	971	971	41.32
18	E	971	971	41.32
19	E	531	531	8.91
19	E	531	531	8.91
20	E	299	299	0.11
20	E	299	299	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.181
C2	-1.150	-0.664	0.181
C3	1.150	-0.664	0.181
O4	-1.167	0.674	-0.266
O5	1.167	0.674	-0.266
O6	0.000	-1.347	-0.266
H7	0.000	2.328	-0.244
H8	0.000	1.371	1.283
H9	-2.016	-1.164	-0.244
H10	-1.188	-0.686	1.283
H11	2.016	-1.164	-0.244
H12	1.188	-0.686	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3004	2.3004	1.4105	1.4105	2.7125	1.0864	1.1028	3.2335	2.5846	3.2335	2.5846
C2	2.3004		2.3004	1.4105	2.7125	1.4105	3.2335	2.5846	1.0864	1.1028	3.2335	2.5846
C3	2.3004	2.3004		2.7125	1.4105	1.4105	3.2335	2.5846	3.2335	2.5846	1.0864	1.1028
O4	1.4105	1.4105	2.7125		2.3334	2.3334	2.0244	2.0611	2.0244	2.0611	3.6751	3.1289
O5	1.4105	2.7125	1.4105	2.3334		2.3334	2.0244	2.0611	3.6751	3.1289	2.0244	2.0611
O6	2.7125	1.4105	1.4105	2.3334	2.3334		3.6751	3.1289	2.0244	2.0611	2.0244	2.0611
H7	1.0864	3.2335	3.2335	2.0244	2.0244	3.6751		1.8020	4.0320	3.5810	4.0320	3.5810
H8	1.1028	2.5846	2.5846	2.0611	2.0611	3.1289	1.8020		3.5810	2.3751	3.5810	2.3751
H9	3.2335	1.0864	3.2335	2.0244	3.6751	2.0244	4.0320	3.5810		1.8020	4.0320	3.5810
H10	2.5846	1.1028	2.5846	2.0611	3.1289	2.0611	3.5810	2.3751	1.8020		3.5810	2.3751
H11	3.2335	3.2335	1.0864	3.6751	2.0244	2.0244	4.0320	3.5810	4.0320	3.5810		1.8020
H12	2.5846	2.5846	1.1028	3.1289	2.0611	2.0611	3.5810	2.3751	3.5810	2.3751	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.262	C1	O5	C3	109.262
C2	O6	C3	109.262	O4	C1	O5	111.610
O4	C1	H7	107.635	O4	C1	H8	109.569
O4	C2	O6	111.610	O4	C2	H9	107.635
O4	C2	H10	109.569	O5	C1	H7	107.635
O5	C1	H8	109.569	O5	C3	O6	111.610
O5	C3	H11	107.635	O5	C3	H12	109.569
O6	C2	H9	107.635	O6	C2	H10	109.569
O6	C3	H11	107.635	O6	C3	H12	109.569
H7	C1	H8	110.799	H9	C2	H10	110.799
H11	C3	H12	110.799

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

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

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