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	hartrees
Energy at 0K	-343.365224
Energy at 298.15K
HF Energy	-343.365224
Nuclear repulsion energy	272.205302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3157	5.90
2	A₁	2957	2957	176.61
3	A₁	1517	1517	6.26
4	A₁	1248	1248	23.40
5	A₁	1007	1007	76.79
6	A₁	771	771	0.85
7	A₁	465	465	18.29
8	A₂	1402	1402	0.00
9	A₂	1255	1255	0.00
10	A₂	990	990	0.00
11	E	3154	3154	29.20
11	E	3154	3154	29.20
12	E	2943	2943	23.45
12	E	2943	2943	23.45
13	E	1500	1500	3.16
13	E	1500	1500	3.16
14	E	1442	1442	19.84
14	E	1442	1442	19.85
15	E	1337	1337	2.51
15	E	1337	1337	2.51
16	E	1210	1210	245.24
16	E	1210	1210	245.24
17	E	1092	1092	38.81
17	E	1092	1092	38.81
18	E	981	981	48.44
18	E	981	981	48.45
19	E	537	537	7.84
19	E	537	537	7.84
20	E	299	299	0.05
20	E	299	299	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.178
C2	-1.144	-0.660	0.178
C3	1.144	-0.660	0.178
O4	-1.156	0.668	-0.263
O5	1.156	0.668	-0.263
O6	0.000	-1.335	-0.263
H7	0.000	2.322	-0.245
H8	0.000	1.364	1.281
H9	-2.011	-1.161	-0.245
H10	-1.181	-0.682	1.281
H11	2.011	-1.161	-0.245
H12	1.181	-0.682	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2871	2.2871	1.3993	1.3993	2.6922	1.0871	1.1040	3.2216	2.5732	3.2216	2.5732
C2	2.2871		2.2871	1.3993	2.6922	1.3993	3.2216	2.5732	1.0871	1.1040	3.2216	2.5732
C3	2.2871	2.2871		2.6922	1.3993	1.3993	3.2216	2.5732	3.2216	2.5732	1.0871	1.1040
O4	1.3993	1.3993	2.6922		2.3128	2.3128	2.0183	2.0511	2.0183	2.0511	3.6570	3.1097
O5	1.3993	2.6922	1.3993	2.3128		2.3128	2.0183	2.0511	3.6570	3.1097	2.0183	2.0511
O6	2.6922	1.3993	1.3993	2.3128	2.3128		3.6570	3.1097	2.0183	2.0511	2.0183	2.0511
H7	1.0871	3.2216	3.2216	2.0183	2.0183	3.6570		1.8023	4.0212	3.5703	4.0212	3.5703
H8	1.1040	2.5732	2.5732	2.0511	2.0511	3.1097	1.8023		3.5703	2.3622	3.5703	2.3622
H9	3.2216	1.0871	3.2216	2.0183	3.6570	2.0183	4.0212	3.5703		1.8023	4.0212	3.5703
H10	2.5732	1.1040	2.5732	2.0511	3.1097	2.0511	3.5703	2.3622	1.8023		3.5703	2.3622
H11	3.2216	3.2216	1.0871	3.6570	2.0183	2.0183	4.0212	3.5703	4.0212	3.5703		1.8023
H12	2.5732	2.5732	1.1040	3.1097	2.0511	2.0511	3.5703	2.3622	3.5703	2.3622	1.8023

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.615	C1	O5	C3	109.615
C2	O6	C3	109.615	O4	C1	O5	111.459
O4	C1	H7	107.867	O4	C1	H8	109.475
O4	C2	O6	111.459	O4	C2	H9	107.867
O4	C2	H10	109.475	O5	C1	H7	107.867
O5	C1	H8	109.475	O5	C3	O6	111.459
O5	C3	H11	107.867	O5	C3	H12	109.475
O6	C2	H9	107.867	O6	C2	H10	109.475
O6	C3	H11	107.867	O6	C3	H12	109.475
H7	C1	H8	110.681	H9	C2	H10	110.681
H11	C3	H12	110.681

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

using model chemistry: HSEh1PBE/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	0.111
2	C	0.111
3	C	0.111
4	O	-0.277
5	O	-0.277
6	O	-0.277
7	H	0.104
8	H	0.062
9	H	0.104
10	H	0.062
11	H	0.104
12	H	0.062

<r²>	125.228
(<r²>)^1/2	11.191

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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