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	hartrees
Energy at 0K	-342.775286
Energy at 298.15K
HF Energy	-341.701922
Nuclear repulsion energy	269.460360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3186	6.42
2	A₁	2996	2996	158.23
3	A₁	1528	1528	4.45
4	A₁	1253	1253	21.40
5	A₁	993	993	69.84
6	A₁	760	760	0.65
7	A₁	476	476	18.71
8	A₂	1397	1397	0.00
9	A₂	1251	1251	0.00
10	A₂	1018	1018	0.00
11	E	3182	3182	27.25
11	E	3182	3182	27.25
12	E	2982	2982	20.28
12	E	2982	2982	20.28
13	E	1505	1505	0.71
13	E	1505	1505	0.71
14	E	1441	1441	25.71
14	E	1441	1441	25.71
15	E	1335	1335	2.86
15	E	1335	1335	2.86
16	E	1206	1206	233.85
16	E	1206	1206	233.84
17	E	1084	1084	41.55
17	E	1084	1084	41.55
18	E	971	971	41.10
18	E	971	971	41.11
19	E	531	531	8.01
19	E	531	531	8.01
20	E	301	301	0.13
20	E	301	301	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.332	0.184
C2	-1.154	-0.666	0.184
C3	1.154	-0.666	0.184
O4	-1.169	0.675	-0.270
O5	1.169	0.675	-0.270
O6	0.000	-1.349	-0.270
H7	0.000	2.342	-0.241
H8	0.000	1.364	1.295
H9	-2.029	-1.171	-0.241
H10	-1.181	-0.682	1.295
H11	2.029	-1.171	-0.241
H12	1.181	-0.682	1.295

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3077	2.3077	1.4157	1.4157	2.7198	1.0957	1.1109	3.2502	2.5856	3.2502	2.5856
C2	2.3077		2.3077	1.4157	2.7198	1.4157	3.2502	2.5856	1.0957	1.1109	3.2502	2.5856
C3	2.3077	2.3077		2.7198	1.4157	1.4157	3.2502	2.5856	3.2502	2.5856	1.0957	1.1109
O4	1.4157	1.4157	2.7198		2.3371	2.3371	2.0366	2.0707	2.0366	2.0707	3.6919	3.1318
O5	1.4157	2.7198	1.4157	2.3371		2.3371	2.0366	2.0707	3.6919	3.1318	2.0366	2.0707
O6	2.7198	1.4157	1.4157	2.3371	2.3371		3.6919	3.1318	2.0366	2.0707	2.0366	2.0707
H7	1.0957	3.2502	3.2502	2.0366	2.0366	3.6919		1.8205	4.0573	3.5914	4.0573	3.5914
H8	1.1109	2.5856	2.5856	2.0707	2.0707	3.1318	1.8205		3.5914	2.3622	3.5914	2.3622
H9	3.2502	1.0957	3.2502	2.0366	3.6919	2.0366	4.0573	3.5914		1.8205	4.0573	3.5914
H10	2.5856	1.1109	2.5856	2.0707	3.1318	2.0707	3.5914	2.3622	1.8205		3.5914	2.3622
H11	3.2502	3.2502	1.0957	3.6919	2.0366	2.0366	4.0573	3.5914	4.0573	3.5914		1.8205
H12	2.5856	2.5856	1.1109	3.1318	2.0707	2.0707	3.5914	2.3622	3.5914	2.3622	1.8205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.188	C1	O5	C3	109.188
C2	O6	C3	109.188	O4	C1	O5	111.270
O4	C1	H7	107.701	O4	C1	H8	109.489
O4	C2	O6	111.270	O4	C2	H9	107.701
O4	C2	H10	109.489	O5	C1	H7	107.701
O5	C1	H8	109.489	O5	C3	O6	111.270
O5	C3	H11	107.701	O5	C3	H12	109.489
O6	C2	H9	107.701	O6	C2	H10	109.489
O6	C3	H11	107.701	O6	C3	H12	109.489
H7	C1	H8	111.176	H9	C2	H10	111.176
H11	C3	H12	111.176

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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