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	hartrees
Energy at 0K	-341.671141
Energy at 298.15K
HF Energy	-341.671141
Nuclear repulsion energy	263.746836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3070	11.60
2	A₁	2973	2869	182.18
3	A₁	1563	1508	10.95
4	A₁	1211	1168	5.56
5	A₁	939	906	75.44
6	A₁	705	680	0.75
7	A₁	435	419	23.57
8	A₂	1390	1341	0.00
9	A₂	1234	1191	0.00
10	A₂	875	844	0.00
11	E	3175	3064	23.72
11	E	3175	3064	23.71
12	E	2954	2850	25.96
12	E	2954	2850	25.95
13	E	1544	1489	0.09
13	E	1544	1489	0.09
14	E	1443	1393	18.30
14	E	1443	1393	18.30
15	E	1316	1269	0.77
15	E	1316	1269	0.77
16	E	1127	1088	125.26
16	E	1127	1088	125.26
17	E	1038	1001	106.75
17	E	1038	1001	106.74
18	E	892	860	22.00
18	E	892	860	22.00
19	E	503	486	12.64
19	E	503	486	12.64
20	E	281	271	0.05
20	E	281	271	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.364	0.189
C2	-1.181	-0.682	0.189
C3	1.181	-0.682	0.189
O4	-1.203	0.695	-0.272
O5	1.203	0.695	-0.272
O6	0.000	-1.389	-0.272
H7	0.000	2.358	-0.248
H8	0.000	1.406	1.292
H9	-2.042	-1.179	-0.248
H10	-1.218	-0.703	1.292
H11	2.042	-1.179	-0.248
H12	1.218	-0.703	1.292

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3617	2.3617	1.4516	1.4516	2.7909	1.0867	1.1037	3.2906	2.6400	3.2906	2.6400
C2	2.3617		2.3617	1.4516	2.7909	1.4516	3.2906	2.6400	1.0867	1.1037	3.2906	2.6400
C3	2.3617	2.3617		2.7909	1.4516	1.4516	3.2906	2.6400	3.2906	2.6400	1.0867	1.1037
O4	1.4516	1.4516	2.7909		2.4059	2.4059	2.0533	2.0974	2.0533	2.0974	3.7475	3.2028
O5	1.4516	2.7909	1.4516	2.4059		2.4059	2.0533	2.0974	3.7475	3.2028	2.0533	2.0974
O6	2.7909	1.4516	1.4516	2.4059	2.4059		3.7475	3.2028	2.0533	2.0974	2.0533	2.0974
H7	1.0867	3.2906	3.2906	2.0533	2.0533	3.7475		1.8109	4.0848	3.6369	4.0848	3.6369
H8	1.1037	2.6400	2.6400	2.0974	2.0974	3.2028	1.8109		3.6369	2.4352	3.6369	2.4352
H9	3.2906	1.0867	3.2906	2.0533	3.7475	2.0533	4.0848	3.6369		1.8109	4.0848	3.6369
H10	2.6400	1.1037	2.6400	2.0974	3.2028	2.0974	3.6369	2.4352	1.8109		3.6369	2.4352
H11	3.2906	3.2906	1.0867	3.7475	2.0533	2.0533	4.0848	3.6369	4.0848	3.6369		1.8109
H12	2.6400	2.6400	1.1037	3.2028	2.0974	2.0974	3.6369	2.4352	3.6369	2.4352	1.8109

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.875	C1	O5	C3	108.875
C2	O6	C3	108.875	O4	C1	O5	111.928
O4	C1	H7	107.103	O4	C1	H8	109.577
O4	C2	O6	111.928	O4	C2	H9	107.103
O4	C2	H10	109.577	O5	C1	H7	107.103
O5	C1	H8	109.577	O5	C3	O6	111.928
O5	C3	H11	107.103	O5	C3	H12	109.577
O6	C2	H9	107.103	O6	C2	H10	109.577
O6	C3	H11	107.103	O6	C3	H12	109.577
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: B3LYP/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	0.072
2	C	0.072
3	C	0.072
4	O	-0.482
5	O	-0.482
6	O	-0.482
7	H	0.233
8	H	0.177
9	H	0.233
10	H	0.177
11	H	0.233
12	H	0.177

	x	y	z	Total
	0.000	0.000	2.377	2.377
CHELPG
AIM
ESP	0.001	-0.005	2.417	2.417

<r²>	131.826
(<r²>)^1/2	11.482

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

using model chemistry: B3LYP/3-21G

States and conformations

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