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	hartrees
Energy at 0K	-343.225868
Energy at 298.15K	-343.235625
HF Energy	-342.924297
Nuclear repulsion energy	270.307408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3046	12.35
2	A₁	3004	2852	183.98
3	A₁	1570	1490	4.29
4	A₁	1265	1201	22.56
5	A₁	1000	949	80.58
6	A₁	762	724	0.55
7	A₁	470	446	19.80
8	A₂	1424	1352	0.00
9	A₂	1272	1207	0.00
10	A₂	986	936	0.00
11	E	3205	3042	33.86
11	E	3205	3042	33.88
12	E	2987	2835	22.40
12	E	2987	2835	22.41
13	E	1551	1472	0.26
13	E	1551	1472	0.26
14	E	1478	1403	39.12
14	E	1478	1403	39.12
15	E	1354	1286	0.74
15	E	1354	1286	0.74
16	E	1213	1152	224.11
16	E	1213	1152	224.09
17	E	1104	1048	63.95
17	E	1104	1048	63.95
18	E	972	923	41.69
18	E	972	923	41.69
19	E	531	504	8.94
19	E	531	504	8.94
20	E	298	283	0.10
20	E	298	283	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.181
C2	-1.151	-0.664	0.181
C3	1.151	-0.664	0.181
O4	-1.167	0.674	-0.266
O5	1.167	0.674	-0.266
O6	0.000	-1.348	-0.266
H7	0.000	2.328	-0.247
H8	0.000	1.374	1.284
H9	-2.016	-1.164	-0.247
H10	-1.190	-0.687	1.284
H11	2.016	-1.164	-0.247
H12	1.190	-0.687	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3013	2.3013	1.4109	1.4109	2.7132	1.0875	1.1041	3.2346	2.5873	3.2346	2.5873
C2	2.3013		2.3013	1.4109	2.7132	1.4109	3.2346	2.5873	1.0875	1.1041	3.2346	2.5873
C3	2.3013	2.3013		2.7132	1.4109	1.4109	3.2346	2.5873	3.2346	2.5873	1.0875	1.1041
O4	1.4109	1.4109	2.7132		2.3340	2.3340	2.0247	2.0627	2.0247	2.0627	3.6758	3.1317
O5	1.4109	2.7132	1.4109	2.3340		2.3340	2.0247	2.0627	3.6758	3.1317	2.0247	2.0627
O6	2.7132	1.4109	1.4109	2.3340	2.3340		3.6758	3.1317	2.0247	2.0627	2.0247	2.0627
H7	1.0875	3.2346	3.2346	2.0247	2.0247	3.6758		1.8047	4.0326	3.5849	4.0326	3.5849
H8	1.1041	2.5873	2.5873	2.0627	2.0627	3.1317	1.8047		3.5849	2.3792	3.5849	2.3792
H9	3.2346	1.0875	3.2346	2.0247	3.6758	2.0247	4.0326	3.5849		1.8047	4.0326	3.5849
H10	2.5873	1.1041	2.5873	2.0627	3.1317	2.0627	3.5849	2.3792	1.8047		3.5849	2.3792
H11	3.2346	3.2346	1.0875	3.6758	2.0247	2.0247	4.0326	3.5849	4.0326	3.5849		1.8047
H12	2.5873	2.5873	1.1041	3.1317	2.0627	2.0627	3.5849	2.3792	3.5849	2.3792	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.283	C1	O5	C3	109.283
C2	O6	C3	109.283	O4	C1	O5	111.615
O4	C1	H7	107.566	O4	C1	H8	109.601
O4	C2	O6	111.615	O4	C2	H9	107.566
O4	C2	H10	109.601	O5	C1	H7	107.566
O5	C1	H8	109.601	O5	C3	O6	111.615
O5	C3	H11	107.566	O5	C3	H12	109.601
O6	C2	H9	107.566	O6	C2	H10	109.601
O6	C3	H11	107.566	O6	C3	H12	109.601
H7	C1	H8	110.866	H9	C2	H10	110.866
H11	C3	H12	110.866

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.205
2	C	0.205
3	C	0.205
4	O	-0.521
5	O	-0.521
6	O	-0.521
7	H	0.184
8	H	0.132
9	H	0.184
10	H	0.132
11	H	0.184
12	H	0.132

<r²>	126.502
(<r²>)^1/2	11.247

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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