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	hartrees
Energy at 0K	-341.473704
Energy at 298.15K	-341.483111
HF Energy	-341.473704
Nuclear repulsion energy	262.183874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3076	14.00
2	A₁	2903	2853	206.48
3	A₁	1524	1498	12.23
4	A₁	1182	1161	4.17
5	A₁	907	892	68.78
6	A₁	678	667	0.27
7	A₁	444	436	22.16
8	A₂	1352	1329	0.00
9	A₂	1202	1181	0.00
10	A₂	773	760	0.00
11	E	3122	3069	29.04
11	E	3122	3069	29.06
12	E	2881	2832	30.35
12	E	2881	2832	30.37
13	E	1505	1479	0.18
13	E	1505	1479	0.18
14	E	1407	1383	16.09
14	E	1407	1383	16.09
15	E	1287	1265	1.36
15	E	1287	1265	1.36
16	E	1088	1070	85.70
16	E	1088	1070	85.71
17	E	997	980	134.76
17	E	997	980	134.78
18	E	858	844	25.72
18	E	858	844	25.71
19	E	490	481	12.02
19	E	490	481	12.01
20	E	284	279	0.01
20	E	284	279	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.364	0.196
C2	-1.181	-0.682	0.196
C3	1.181	-0.682	0.196
O4	-1.214	0.701	-0.281
O5	1.214	0.701	-0.281
O6	0.000	-1.402	-0.281
H7	0.000	2.369	-0.229
H8	0.000	1.382	1.305
H9	-2.051	-1.184	-0.229
H10	-1.197	-0.691	1.305
H11	2.051	-1.184	-0.229
H12	1.197	-0.691	1.305

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3622	2.3622	1.4631	1.4631	2.8063	1.0910	1.1096	3.2988	2.6239	3.2988	2.6239
C2	2.3622		2.3622	1.4631	2.8063	1.4631	3.2988	2.6239	1.0910	1.1096	3.2988	2.6239
C3	2.3622	2.3622		2.8063	1.4631	1.4631	3.2988	2.6239	3.2988	2.6239	1.0910	1.1096
O4	1.4631	1.4631	2.8063		2.4278	2.4278	2.0636	2.1105	2.0636	2.1105	3.7708	3.2039
O5	1.4631	2.8063	1.4631	2.4278		2.4278	2.0636	2.1105	3.7708	3.2039	2.0636	2.1105
O6	2.8063	1.4631	1.4631	2.4278	2.4278		3.7708	3.2039	2.0636	2.1105	2.0636	2.1105
H7	1.0910	3.2988	3.2988	2.0636	2.0636	3.7708		1.8242	4.1029	3.6260	4.1029	3.6260
H8	1.1096	2.6239	2.6239	2.1105	2.1105	3.2039	1.8242		3.6260	2.3934	3.6260	2.3934
H9	3.2988	1.0910	3.2988	2.0636	3.7708	2.0636	4.1029	3.6260		1.8242	4.1029	3.6260
H10	2.6239	1.1096	2.6239	2.1105	3.2039	2.1105	3.6260	2.3934	1.8242		3.6260	2.3934
H11	3.2988	3.2988	1.0910	3.7708	2.0636	2.0636	4.1029	3.6260	4.1029	3.6260		1.8242
H12	2.6239	2.6239	1.1096	3.2039	2.1105	2.1105	3.6260	2.3934	3.6260	2.3934	1.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	107.658	C1	O5	C3	107.658
C2	O6	C3	107.658	O4	C1	O5	112.128
O4	C1	H7	106.886	O4	C1	H8	109.475
O4	C2	O6	112.127	O4	C2	H9	106.886
O4	C2	H10	109.475	O5	C1	H7	106.886
O5	C1	H8	109.475	O5	C3	O6	112.127
O5	C3	H11	106.886	O5	C3	H12	109.475
O6	C2	H9	106.886	O6	C2	H10	109.475
O6	C3	H11	106.886	O6	C3	H12	109.475
H7	C1	H8	111.979	H9	C2	H10	111.979
H11	C3	H12	111.979

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

using model chemistry: B97D3/3-21G

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	0.035
2	C	0.035
3	C	0.035
4	O	-0.459
5	O	-0.459
6	O	-0.459
7	H	0.241
8	H	0.183
9	H	0.241
10	H	0.183
11	H	0.241
12	H	0.183

	x	y	z
x	6.052	0.000	0.000
y	0.000	6.051	-0.000
z	0.000	-0.000	4.667

<r²>	132.814
(<r²>)^1/2	11.524

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

using model chemistry: B97D3/3-21G

States and conformations

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