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	hartrees
Energy at 0K	-68.358361
Energy at 298.15K
HF Energy	-68.358361
Nuclear repulsion energy	146.783391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3095	11.51
2	A₁	2954	2879	219.75
3	A₁	1508	1470	8.59
4	A₁	1205	1174	12.51
5	A₁	919	895	80.72
6	A₁	698	680	1.40
7	A₁	420	409	23.89
8	A₂	1385	1350	0.00
9	A₂	1217	1186	0.00
10	A₂	880	858	0.00
11	E	3171	3091	23.70
11	E	3171	3091	23.65
12	E	2935	2860	28.18
12	E	2935	2860	28.15
13	E	1489	1451	0.98
13	E	1489	1451	0.98
14	E	1429	1393	20.13
14	E	1429	1393	20.12
15	E	1296	1262	0.27
15	E	1296	1262	0.27
16	E	1134	1105	149.56
16	E	1134	1105	149.54
17	E	1029	1003	109.03
17	E	1029	1003	109.00
18	E	871	849	51.11
18	E	871	849	51.13
19	E	484	472	11.87
19	E	484	472	11.86
20	E	271	264	0.15
20	E	271	264	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.383	0.175
C2	-1.198	-0.692	0.175
C3	1.198	-0.692	0.175
O4	-1.203	0.695	-0.283
O5	1.203	0.695	-0.283
O6	0.000	-1.389	-0.283
H7	0.000	2.371	-0.280
H8	0.000	1.432	1.280
H9	-2.054	-1.186	-0.280
H10	-1.240	-0.716	1.280
H11	2.054	-1.186	-0.280
H12	1.240	-0.716	1.280

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3960	2.3960	1.4599	1.4599	2.8100	1.0879	1.1063	3.3204	2.6767	3.3204	2.6767
C2	2.3960		2.3960	1.4599	2.8100	1.4599	3.3204	2.6767	1.0879	1.1063	3.3204	2.6767
C3	2.3960	2.3960		2.8100	1.4599	1.4599	3.3204	2.6767	3.3204	2.6767	1.0879	1.1063
O4	1.4599	1.4599	2.8100		2.4062	2.4062	2.0638	2.1056	2.0638	2.1056	3.7607	3.2248
O5	1.4599	2.8100	1.4599	2.4062		2.4062	2.0638	2.1056	3.7607	3.2248	2.0638	2.1056
O6	2.8100	1.4599	1.4599	2.4062	2.4062		3.7607	3.2248	2.0638	2.1056	2.0638	2.1056
H7	1.0879	3.3204	3.3204	2.0638	2.0638	3.7607		1.8216	4.1075	3.6746	4.1075	3.6746
H8	1.1063	2.6767	2.6767	2.1056	2.1056	3.2248	1.8216		3.6746	2.4795	3.6746	2.4795
H9	3.3204	1.0879	3.3204	2.0638	3.7607	2.0638	4.1075	3.6746		1.8216	4.1075	3.6746
H10	2.6767	1.1063	2.6767	2.1056	3.2248	2.1056	3.6746	2.4795	1.8216		3.6746	2.4795
H11	3.3204	3.3204	1.0879	3.7607	2.0638	2.0638	4.1075	3.6746	4.1075	3.6746		1.8216
H12	2.6767	2.6767	1.1063	3.2248	2.1056	2.1056	3.6746	2.4795	3.6746	2.4795	1.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.292	C1	O5	C3	110.292
C2	O6	C3	110.292	O4	C1	O5	110.994
O4	C1	H7	107.299	O4	C1	H8	109.499
O4	C2	O6	110.995	O4	C2	H9	107.299
O4	C2	H10	109.499	O5	C1	H7	107.299
O5	C1	H8	109.499	O5	C3	O6	110.995
O5	C3	H11	107.299	O5	C3	H12	109.499
O6	C2	H9	107.299	O6	C2	H10	109.499
O6	C3	H11	107.299	O6	C3	H12	109.499
H7	C1	H8	112.228	H9	C2	H10	112.228
H11	C3	H12	112.228

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	-0.114
2	C	-0.114
3	C	-0.114
4	O	-0.216
5	O	-0.216
6	O	-0.216
7	H	0.194
8	H	0.135
9	H	0.194
10	H	0.135
11	H	0.194
12	H	0.135

	x	y	z
x	6.774	0.000	0.000
y	0.000	6.776	-0.000
z	0.000	-0.000	5.588

<r²>	110.193
(<r²>)^1/2	10.497

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)