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	hartrees
Energy at 0K	-343.605114
Energy at 298.15K
HF Energy	-343.605114
Nuclear repulsion energy	267.391212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3043	5.43
2	A₁	2862	2846	183.97
3	A₁	1476	1468	5.12
4	A₁	1199	1192	17.20
5	A₁	929	924	67.11
6	A₁	717	713	0.00
7	A₁	446	444	18.66
8	A₂	1357	1349	0.00
9	A₂	1204	1198	0.00
10	A₂	813	808	0.00
11	E	3057	3040	25.20
11	E	3057	3040	25.20
12	E	2846	2830	25.80
12	E	2846	2830	25.80
13	E	1461	1453	1.17
13	E	1461	1453	1.17
14	E	1387	1380	13.61
14	E	1387	1380	13.61
15	E	1282	1275	0.34
15	E	1282	1275	0.34
16	E	1123	1117	134.83
16	E	1123	1117	134.83
17	E	1023	1018	111.21
17	E	1023	1018	111.22
18	E	878	873	75.20
18	E	878	873	75.19
19	E	509	506	7.00
19	E	509	506	7.00
20	E	285	283	0.07
20	E	285	283	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.347	0.183
C2	-1.167	-0.674	0.183
C3	1.167	-0.674	0.183
O4	-1.180	0.681	-0.266
O5	1.180	0.681	-0.266
O6	0.000	-1.362	-0.266
H7	0.000	2.347	-0.256
H8	0.000	1.395	1.290
H9	-2.032	-1.173	-0.256
H10	-1.208	-0.697	1.290
H11	2.032	-1.173	-0.256
H12	1.208	-0.697	1.290

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3335	2.3335	1.4273	1.4273	2.7465	1.0917	1.1082	3.2675	2.6200	3.2675	2.6200
C2	2.3335		2.3335	1.4273	2.7465	1.4273	3.2675	2.6200	1.0917	1.1082	3.2675	2.6200
C3	2.3335	2.3335		2.7465	1.4273	1.4273	3.2675	2.6200	3.2675	2.6200	1.0917	1.1082
O4	1.4273	1.4273	2.7465		2.3595	2.3595	2.0412	2.0792	2.0412	2.0792	3.7091	3.1658
O5	1.4273	2.7465	1.4273	2.3595		2.3595	2.0412	2.0792	3.7091	3.1658	2.0412	2.0792
O6	2.7465	1.4273	1.4273	2.3595	2.3595		3.7091	3.1658	2.0412	2.0792	2.0412	2.0792
H7	1.0917	3.2675	3.2675	2.0412	2.0412	3.7091		1.8158	4.0648	3.6215	4.0648	3.6215
H8	1.1082	2.6200	2.6200	2.0792	2.0792	3.1658	1.8158		3.6215	2.4155	3.6215	2.4155
H9	3.2675	1.0917	3.2675	2.0412	3.7091	2.0412	4.0648	3.6215		1.8158	4.0648	3.6215
H10	2.6200	1.1082	2.6200	2.0792	3.1658	2.0792	3.6215	2.4155	1.8158		3.6215	2.4155
H11	3.2675	3.2675	1.0917	3.7091	2.0412	2.0412	4.0648	3.6215	4.0648	3.6215		1.8158
H12	2.6200	2.6200	1.1082	3.1658	2.0792	2.0792	3.6215	2.4155	3.6215	2.4155	1.8158

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.657	C1	O5	C3	109.657
C2	O6	C3	109.657	O4	C1	O5	111.492
O4	C1	H7	107.505	O4	C1	H8	109.533
O4	C2	O6	111.492	O4	C2	H9	107.505
O4	C2	H10	109.533	O5	C1	H7	107.505
O5	C1	H8	109.533	O5	C3	O6	111.492
O5	C3	H11	107.505	O5	C3	H12	109.533
O6	C2	H9	107.505	O6	C2	H10	109.533
O6	C3	H11	107.505	O6	C3	H12	109.533
H7	C1	H8	111.256	H9	C2	H10	111.256
H11	C3	H12	111.256

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.310
2	C	0.310
3	C	0.310
4	O	-0.593
5	O	-0.593
6	O	-0.593
7	H	0.146
8	H	0.137
9	H	0.146
10	H	0.137
11	H	0.146
12	H	0.137

<r²>	129.589
(<r²>)^1/2	11.384

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

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

States and conformations

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