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	hartrees
Energy at 0K	-68.479826
Energy at 298.15K
HF Energy	-68.479826
Nuclear repulsion energy	149.900898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3049	14.52
2	A₁	2948	2858	237.28
3	A₁	1527	1480	3.53
4	A₁	1238	1200	24.01
5	A₁	972	942	79.67
6	A₁	746	723	0.27
7	A₁	459	445	19.42
8	A₂	1400	1357	0.00
9	A₂	1247	1208	0.00
10	A₂	941	912	0.00
11	E	3142	3046	45.14
11	E	3142	3046	45.09
12	E	2927	2838	29.27
12	E	2927	2838	29.24
13	E	1508	1462	1.07
13	E	1508	1462	1.07
14	E	1453	1409	41.35
14	E	1453	1409	41.34
15	E	1326	1285	0.69
15	E	1326	1285	0.68
16	E	1183	1147	219.16
16	E	1183	1147	219.14
17	E	1077	1044	82.38
17	E	1077	1044	82.40
18	E	944	915	52.63
18	E	944	915	52.64
19	E	520	504	7.20
19	E	520	504	7.19
20	E	291	282	0.16
20	E	291	282	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.342	0.168
C2	-1.162	-0.671	0.168
C3	1.162	-0.671	0.168
O4	-1.176	0.679	-0.281
O5	1.176	0.679	-0.281
O6	0.000	-1.358	-0.281
H7	0.000	2.345	-0.265
H8	0.000	1.389	1.276
H9	-2.031	-1.172	-0.265
H10	-1.203	-0.695	1.276
H11	2.031	-1.172	-0.265
H12	1.203	-0.695	1.276

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3246	2.3246	1.4229	1.4229	2.7374	1.0923	1.1086	3.2611	2.6120	3.2611	2.6120
C2	2.3246		2.3246	1.4229	2.7374	1.4229	3.2611	2.6120	1.0923	1.1086	3.2611	2.6120
C3	2.3246	2.3246		2.7374	1.4229	1.4229	3.2611	2.6120	3.2611	2.6120	1.0923	1.1086
O4	1.4229	1.4229	2.7374		2.3526	2.3526	2.0393	2.0762	2.0393	2.0762	3.7032	3.1577
O5	1.4229	2.7374	1.4229	2.3526		2.3526	2.0393	2.0762	3.7032	3.1577	2.0393	2.0762
O6	2.7374	1.4229	1.4229	2.3526	2.3526		3.7032	3.1577	2.0393	2.0762	2.0393	2.0762
H7	1.0923	3.2611	3.2611	2.0393	2.0393	3.7032		1.8128	4.0616	3.6138	4.0616	3.6138
H8	1.1086	2.6120	2.6120	2.0762	2.0762	3.1577	1.8128		3.6138	2.4062	3.6138	2.4062
H9	3.2611	1.0923	3.2611	2.0393	3.7032	2.0393	4.0616	3.6138		1.8128	4.0616	3.6138
H10	2.6120	1.1086	2.6120	2.0762	3.1577	2.0762	3.6138	2.4062	1.8128		3.6138	2.4062
H11	3.2611	3.2611	1.0923	3.7032	2.0393	2.0393	4.0616	3.6138	4.0616	3.6138		1.8128
H12	2.6120	2.6120	1.1086	3.1577	2.0762	2.0762	3.6138	2.4062	3.6138	2.4062	1.8128

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	111.515
O4	C1	H7	107.624	O4	C1	H8	109.572
O4	C2	O6	111.515	O4	C2	H9	107.624
O4	C2	H10	109.572	O5	C1	H7	107.624
O5	C1	H8	109.572	O5	C3	O6	111.515
O5	C3	H11	107.624	O5	C3	H12	109.572
O6	C2	H9	107.624	O6	C2	H10	109.572
O6	C3	H11	107.624	O6	C3	H12	109.572
H7	C1	H8	110.912	H9	C2	H10	110.912
H11	C3	H12	110.912

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

using model chemistry: B3LYP/CEP-121G*

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	-0.083
2	C	-0.083
3	C	-0.083
4	O	-0.242
5	O	-0.242
6	O	-0.242
7	H	0.198
8	H	0.128
9	H	0.198
10	H	0.128
11	H	0.198
12	H	0.128

<r²>	106.032
(<r²>)^1/2	10.297

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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