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	hartrees
Energy at 0K	-341.777628
Energy at 298.15K	-341.787687
HF Energy	-341.777628
Nuclear repulsion energy	274.131788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3319	3015	11.30
2	A₁	3136	2850	209.08
3	A₁	1675	1522	2.24
4	A₁	1371	1246	37.56
5	A₁	1083	984	98.33
6	A₁	847	770	0.69
7	A₁	473	430	23.37
8	A₂	1540	1399	0.00
9	A₂	1379	1253	0.00
10	A₂	1150	1045	0.00
11	E	3314	3011	45.94
11	E	3314	3011	45.94
12	E	3116	2831	25.59
12	E	3116	2831	25.59
13	E	1655	1503	1.02
13	E	1655	1503	1.02
14	E	1600	1454	55.54
14	E	1600	1454	55.54
15	E	1460	1327	5.42
15	E	1460	1327	5.42
16	E	1339	1217	312.97
16	E	1339	1217	312.97
17	E	1194	1085	58.87
17	E	1194	1085	58.87
18	E	1059	962	39.27
18	E	1059	962	39.27
19	E	584	530	7.99
19	E	584	530	7.99
20	E	303	275	0.45
20	E	303	275	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.325	0.169
C2	-1.148	-0.663	0.169
C3	1.148	-0.663	0.169
O4	-1.143	0.660	-0.249
O5	1.143	0.660	-0.249
O6	0.000	-1.319	-0.249
H7	0.000	2.303	-0.279
H8	0.000	1.409	1.257
H9	-1.995	-1.152	-0.279
H10	-1.220	-0.704	1.257
H11	1.995	-1.152	-0.279
H12	1.220	-0.704	1.257

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2950	2.2950	1.3868	1.3868	2.6772	1.0760	1.0914	3.2114	2.6061	3.2114	2.6061
C2	2.2950		2.2950	1.3868	2.6772	1.3868	3.2114	2.6061	1.0760	1.0914	3.2114	2.6061
C3	2.2950	2.2950		2.6772	1.3868	1.3868	3.2114	2.6061	3.2114	2.6061	1.0760	1.0914
O4	1.3868	1.3868	2.6772		2.2850	2.2850	2.0018	2.0339	2.0018	2.0339	3.6225	3.1165
O5	1.3868	2.6772	1.3868	2.2850		2.2850	2.0018	2.0339	3.6225	3.1165	2.0018	2.0339
O6	2.6772	1.3868	1.3868	2.2850	2.2850		3.6225	3.1165	2.0018	2.0339	2.0018	2.0339
H7	1.0760	3.2114	3.2114	2.0018	2.0018	3.6225		1.7781	3.9890	3.5910	3.9890	3.5910
H8	1.0914	2.6061	2.6061	2.0339	2.0339	3.1165	1.7781		3.5910	2.4402	3.5910	2.4402
H9	3.2114	1.0760	3.2114	2.0018	3.6225	2.0018	3.9890	3.5910		1.7781	3.9890	3.5910
H10	2.6061	1.0914	2.6061	2.0339	3.1165	2.0339	3.5910	2.4402	1.7781		3.5910	2.4402
H11	3.2114	3.2114	1.0760	3.6225	2.0018	2.0018	3.9890	3.5910	3.9890	3.5910		1.7781
H12	2.6061	2.6061	1.0914	3.1165	2.0339	2.0339	3.5910	2.4402	3.5910	2.4402	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.679	C1	O5	C3	111.679
C2	O6	C3	111.679	O4	C1	O5	110.945
O4	C1	H7	108.079	O4	C1	H8	109.735
O4	C2	O6	110.945	O4	C2	H9	108.079
O4	C2	H10	109.735	O5	C1	H7	108.079
O5	C1	H8	109.735	O5	C3	O6	110.945
O5	C3	H11	108.079	O5	C3	H12	109.735
O6	C2	H9	108.079	O6	C2	H10	109.735
O6	C3	H11	108.079	O6	C3	H12	109.735
H7	C1	H8	110.240	H9	C2	H10	110.240
H11	C3	H12	110.240

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

using model chemistry: HF/TZVP

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	0.144
2	C	0.144
3	C	0.144
4	O	-0.311
5	O	-0.311
6	O	-0.311
7	H	0.107
8	H	0.061
9	H	0.107
10	H	0.061
11	H	0.107
12	H	0.061

<r²>	124.208
(<r²>)^1/2	11.145

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

using model chemistry: HF/TZVP

States and conformations

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