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	hartrees
Energy at 0K	-341.328518
Energy at 298.15K
HF Energy	-341.328518
Nuclear repulsion energy	265.339276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3075	9.69
2	A₁	2988	2868	171.57
3	A₁	1562	1500	14.45
4	A₁	1220	1171	5.43
5	A₁	964	925	81.48
6	A₁	719	690	1.32
7	A₁	449	431	24.54
8	A₂	1399	1343	0.00
9	A₂	1245	1195	0.00
10	A₂	924	887	0.00
11	E	3197	3069	20.84
11	E	3197	3069	20.84
12	E	2971	2852	23.80
12	E	2971	2852	23.80
13	E	1543	1481	0.94
13	E	1543	1481	0.94
14	E	1450	1392	13.94
14	E	1450	1392	13.94
15	E	1328	1275	0.42
15	E	1328	1275	0.42
16	E	1146	1100	160.88
16	E	1146	1100	160.88
17	E	1059	1016	78.11
17	E	1059	1016	78.11
18	E	924	887	19.35
18	E	924	887	19.34
19	E	510	490	14.25
19	E	510	490	14.25
20	E	294	282	0.04
20	E	294	282	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.353	0.189
C2	-1.171	-0.676	0.189
C3	1.171	-0.676	0.189
O4	-1.195	0.690	-0.273
O5	1.195	0.690	-0.273
O6	0.000	-1.380	-0.273
H7	0.000	2.353	-0.237
H8	0.000	1.382	1.293
H9	-2.038	-1.176	-0.237
H10	-1.197	-0.691	1.293
H11	2.038	-1.176	-0.237
H12	1.197	-0.691	1.293

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3428	2.3428	1.4424	1.4424	2.7712	1.0868	1.1046	3.2754	2.6130	3.2754	2.6130
C2	2.3428		2.3428	1.4424	2.7712	1.4424	3.2754	2.6130	1.0868	1.1046	3.2754	2.6130
C3	2.3428	2.3428		2.7712	1.4424	1.4424	3.2754	2.6130	3.2754	2.6130	1.0868	1.1046
O4	1.4424	1.4424	2.7712		2.3897	2.3897	2.0480	2.0881	2.0480	2.0881	3.7326	3.1749
O5	1.4424	2.7712	1.4424	2.3897		2.3897	2.0480	2.0881	3.7326	3.1749	2.0480	2.0881
O6	2.7712	1.4424	1.4424	2.3897	2.3897		3.7326	3.1749	2.0480	2.0881	2.0480	2.0881
H7	1.0868	3.2754	3.2754	2.0480	2.0480	3.7326		1.8118	4.0750	3.6105	4.0750	3.6105
H8	1.1046	2.6130	2.6130	2.0881	2.0881	3.1749	1.8118		3.6105	2.3935	3.6105	2.3935
H9	3.2754	1.0868	3.2754	2.0480	3.7326	2.0480	4.0750	3.6105		1.8118	4.0750	3.6105
H10	2.6130	1.1046	2.6130	2.0881	3.1749	2.0881	3.6105	2.3935	1.8118		3.6105	2.3935
H11	3.2754	3.2754	1.0868	3.7326	2.0480	2.0480	4.0750	3.6105	4.0750	3.6105		1.8118
H12	2.6130	2.6130	1.1046	3.1749	2.0881	2.0881	3.6105	2.3935	3.6105	2.3935	1.8118

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.608	C1	O5	C3	108.608
C2	O6	C3	108.608	O4	C1	O5	111.865
O4	C1	H7	107.301	O4	C1	H8	109.417
O4	C2	O6	111.865	O4	C2	H9	107.301
O4	C2	H10	109.417	O5	C1	H7	107.301
O5	C1	H8	109.417	O5	C3	O6	111.865
O5	C3	H11	107.301	O5	C3	H12	109.417
O6	C2	H9	107.301	O6	C2	H10	109.417
O6	C3	H11	107.301	O6	C3	H12	109.417
H7	C1	H8	111.529	H9	C2	H10	111.529
H11	C3	H12	111.529

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

using model chemistry: HSEh1PBE/3-21G*

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	0.036
2	C	0.036
3	C	0.036
4	O	-0.493
5	O	-0.493
6	O	-0.493
7	H	0.259
8	H	0.198
9	H	0.259
10	H	0.198
11	H	0.259
12	H	0.198

<r²>	130.375
(<r²>)^1/2	11.418

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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