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	hartrees
Energy at 0K	-343.723401
Energy at 298.15K
HF Energy	-343.723401
Nuclear repulsion energy	270.433159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3144	7.36
2	A₁	2941	2941	185.96
3	A₁	1520	1520	5.66
4	A₁	1238	1238	22.66
5	A₁	976	976	75.03
6	A₁	743	743	0.81
7	A₁	447	447	16.00
8	A₂	1396	1396	0.00
9	A₂	1244	1244	0.00
10	A₂	915	915	0.00
11	E	3141	3141	30.75
11	E	3141	3141	30.74
12	E	2927	2927	22.68
12	E	2927	2927	22.68
13	E	1505	1505	1.26
13	E	1505	1505	1.26
14	E	1434	1434	19.83
14	E	1434	1434	19.82
15	E	1327	1327	0.96
15	E	1327	1327	0.96
16	E	1174	1174	205.78
16	E	1174	1174	205.79
17	E	1071	1071	70.75
17	E	1071	1071	70.76
18	E	945	945	57.07
18	E	945	945	57.06
19	E	518	518	7.78
19	E	518	518	7.78
20	E	291	291	0.03
20	E	291	291	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.184
C2	-1.150	-0.664	0.184
C3	1.150	-0.664	0.184
O4	-1.166	0.673	-0.269
O5	1.166	0.673	-0.269
O6	0.000	-1.346	-0.269
H7	0.000	2.330	-0.236
H8	0.000	1.354	1.287
H9	-2.018	-1.165	-0.236
H10	-1.173	-0.677	1.287
H11	2.018	-1.165	-0.236
H12	1.173	-0.677	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3000	2.3000	1.4116	1.4116	2.7119	1.0864	1.1032	3.2344	2.5715	3.2344	2.5715
C2	2.3000		2.3000	1.4116	2.7119	1.4116	3.2344	2.5715	1.0864	1.1032	3.2344	2.5715
C3	2.3000	2.3000		2.7119	1.4116	1.4116	3.2344	2.5715	3.2344	2.5715	1.0864	1.1032
O4	1.4116	1.4116	2.7119		2.3311	2.3311	2.0260	2.0599	2.0260	2.0599	3.6758	3.1164
O5	1.4116	2.7119	1.4116	2.3311		2.3311	2.0260	2.0599	3.6758	3.1164	2.0260	2.0599
O6	2.7119	1.4116	1.4116	2.3311	2.3311		3.6758	3.1164	2.0260	2.0599	2.0260	2.0599
H7	1.0864	3.2344	3.2344	2.0260	2.0260	3.6758		1.8085	4.0353	3.5689	4.0353	3.5689
H8	1.1032	2.5715	2.5715	2.0599	2.0599	3.1164	1.8085		3.5689	2.3460	3.5689	2.3460
H9	3.2344	1.0864	3.2344	2.0260	3.6758	2.0260	4.0353	3.5689		1.8085	4.0353	3.5689
H10	2.5715	1.1032	2.5715	2.0599	3.1164	2.0599	3.5689	2.3460	1.8085		3.5689	2.3460
H11	3.2344	3.2344	1.0864	3.6758	2.0260	2.0260	4.0353	3.5689	4.0353	3.5689		1.8085
H12	2.5715	2.5715	1.1032	3.1164	2.0599	2.0599	3.5689	2.3460	3.5689	2.3460	1.8085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.112	C1	O5	C3	109.112
C2	O6	C3	109.112	O4	C1	O5	111.317
O4	C1	H7	107.688	O4	C1	H8	109.384
O4	C2	O6	111.317	O4	C2	H9	107.688
O4	C2	H10	109.384	O5	C1	H7	107.688
O5	C1	H8	109.384	O5	C3	O6	111.317
O5	C3	H11	107.688	O5	C3	H12	109.384
O6	C2	H9	107.688	O6	C2	H10	109.384
O6	C3	H11	107.688	O6	C3	H12	109.384
H7	C1	H8	111.372	H9	C2	H10	111.372
H11	C3	H12	111.372

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

using model chemistry: TPSSh/Def2TZVPP

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	0.169
2	C	0.169
3	C	0.169
4	O	-0.281
5	O	-0.281
6	O	-0.281
7	H	0.073
8	H	0.039
9	H	0.073
10	H	0.039
11	H	0.073
12	H	0.039

<r²>	126.428
(<r²>)^1/2	11.244

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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