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	hartrees
Energy at 0K	-343.621182
Energy at 298.15K
HF Energy	-343.621182
Nuclear repulsion energy	267.254868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	3065	7.01
2	A₁	2867	2867	187.24
3	A₁	1474	1474	5.42
4	A₁	1198	1198	18.15
5	A₁	929	929	67.89
6	A₁	716	716	0.01
7	A₁	445	445	17.89
8	A₂	1355	1355	0.00
9	A₂	1203	1203	0.00
10	A₂	813	813	0.00
11	E	3062	3062	28.55
11	E	3062	3062	28.55
12	E	2851	2851	26.19
12	E	2851	2851	26.19
13	E	1459	1459	0.96
13	E	1459	1459	0.96
14	E	1389	1389	16.32
14	E	1389	1389	16.32
15	E	1281	1281	0.24
15	E	1281	1281	0.24
16	E	1120	1120	137.38
16	E	1120	1120	137.38
17	E	1022	1022	110.04
17	E	1022	1022	110.05
18	E	879	879	68.10
18	E	879	879	68.09
19	E	508	508	6.78
19	E	508	508	6.78
20	E	284	284	0.06
20	E	284	284	0.06

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	-1.181	0.682	-0.267
O5	1.181	0.682	-0.267
O6	0.000	-1.364	-0.267
H7	0.000	2.347	-0.255
H8	0.000	1.395	1.291
H9	-2.033	-1.174	-0.255
H10	-1.208	-0.697	1.291
H11	2.033	-1.174	-0.255
H12	1.208	-0.697	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3332	2.3332	1.4282	1.4282	2.7477	1.0920	1.1085	3.2677	2.6201	3.2677	2.6201
C2	2.3332		2.3332	1.4282	2.7477	1.4282	3.2677	2.6201	1.0920	1.1085	3.2677	2.6201
C3	2.3332	2.3332		2.7477	1.4282	1.4282	3.2677	2.6201	3.2677	2.6201	1.0920	1.1085
O4	1.4282	1.4282	2.7477		2.3618	2.3618	2.0416	2.0806	2.0416	2.0806	3.7108	3.1677
O5	1.4282	2.7477	1.4282	2.3618		2.3618	2.0416	2.0806	3.7108	3.1677	2.0416	2.0806
O6	2.7477	1.4282	1.4282	2.3618	2.3618		3.7108	3.1677	2.0416	2.0806	2.0416	2.0806
H7	1.0920	3.2677	3.2677	2.0416	2.0416	3.7108		1.8159	4.0654	3.6219	4.0654	3.6219
H8	1.1085	2.6201	2.6201	2.0806	2.0806	3.1677	1.8159		3.6219	2.4157	3.6219	2.4157
H9	3.2677	1.0920	3.2677	2.0416	3.7108	2.0416	4.0654	3.6219		1.8159	4.0654	3.6219
H10	2.6201	1.1085	2.6201	2.0806	3.1677	2.0806	3.6219	2.4157	1.8159		3.6219	2.4157
H11	3.2677	3.2677	1.0920	3.7108	2.0416	2.0416	4.0654	3.6219	4.0654	3.6219		1.8159
H12	2.6201	2.6201	1.1085	3.1677	2.0806	2.0806	3.6219	2.4157	3.6219	2.4157	1.8159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.541	C1	O5	C3	109.541
C2	O6	C3	109.541	O4	C1	O5	111.553
O4	C1	H7	107.460	O4	C1	H8	109.565
O4	C2	O6	111.553	O4	C2	H9	107.460
O4	C2	H10	109.565	O5	C1	H7	107.460
O5	C1	H8	109.565	O5	C3	O6	111.553
O5	C3	H11	107.460	O5	C3	H12	109.565
O6	C2	H9	107.460	O6	C2	H10	109.565
O6	C3	H11	107.460	O6	C3	H12	109.565
H7	C1	H8	111.216	H9	C2	H10	111.216
H11	C3	H12	111.216

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

using model chemistry: BLYP/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	0.085
2	C	0.085
3	C	0.085
4	O	-0.286
5	O	-0.286
6	O	-0.286
7	H	0.128
8	H	0.073
9	H	0.128
10	H	0.073
11	H	0.128
12	H	0.073

<r²>	129.525
(<r²>)^1/2	11.381

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

using model chemistry: BLYP/Def2TZVPP

States and conformations

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