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	hartrees
Energy at 0K	-343.605156
Energy at 298.15K
HF Energy	-343.605156
Nuclear repulsion energy	267.199613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	3051	7.71
2	A₁	2860	2852	194.03
3	A₁	1474	1469	5.81
4	A₁	1198	1194	18.89
5	A₁	929	926	68.19
6	A₁	716	714	0.01
7	A₁	444	443	17.66
8	A₂	1353	1349	0.00
9	A₂	1201	1198	0.00
10	A₂	808	806	0.00
11	E	3057	3047	30.21
11	E	3057	3047	30.22
12	E	2843	2834	26.41
12	E	2843	2834	26.40
13	E	1458	1454	0.82
13	E	1458	1454	0.82
14	E	1389	1385	15.93
14	E	1389	1385	15.92
15	E	1280	1277	0.15
15	E	1280	1277	0.15
16	E	1119	1116	134.93
16	E	1119	1116	134.93
17	E	1021	1018	110.76
17	E	1021	1018	110.79
18	E	878	876	64.00
18	E	878	876	64.02
19	E	508	506	6.63
19	E	508	506	6.63
20	E	282	281	0.06
20	E	282	281	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.346	0.184
C2	-1.166	-0.673	0.184
C3	1.166	-0.673	0.184
O4	-1.182	0.682	-0.267
O5	1.182	0.682	-0.267
O6	0.000	-1.365	-0.267
H7	0.000	2.347	-0.253
H8	0.000	1.393	1.291
H9	-2.032	-1.173	-0.253
H10	-1.206	-0.696	1.291
H11	2.032	-1.173	-0.253
H12	1.206	-0.696	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3316	2.3316	1.4286	1.4286	2.7482	1.0919	1.1086	3.2664	2.6181	3.2664	2.6181
C2	2.3316		2.3316	1.4286	2.7482	1.4286	3.2664	2.6181	1.0919	1.1086	3.2664	2.6181
C3	2.3316	2.3316		2.7482	1.4286	1.4286	3.2664	2.6181	3.2664	2.6181	1.0919	1.1086
O4	1.4286	1.4286	2.7482		2.3639	2.3639	2.0414	2.0812	2.0414	2.0812	3.7116	3.1678
O5	1.4286	2.7482	1.4286	2.3639		2.3639	2.0414	2.0812	3.7116	3.1678	2.0414	2.0812
O6	2.7482	1.4286	1.4286	2.3639	2.3639		3.7116	3.1678	2.0414	2.0812	2.0414	2.0812
H7	1.0919	3.2664	3.2664	2.0414	2.0414	3.7116		1.8153	4.0648	3.6197	4.0648	3.6197
H8	1.1086	2.6181	2.6181	2.0812	2.0812	3.1678	1.8153		3.6197	2.4127	3.6197	2.4127
H9	3.2664	1.0919	3.2664	2.0414	3.7116	2.0414	4.0648	3.6197		1.8153	4.0648	3.6197
H10	2.6181	1.1086	2.6181	2.0812	3.1678	2.0812	3.6197	2.4127	1.8153		3.6197	2.4127
H11	3.2664	3.2664	1.0919	3.7116	2.0414	2.0414	4.0648	3.6197	4.0648	3.6197		1.8153
H12	2.6181	2.6181	1.1086	3.1678	2.0812	2.0812	3.6197	2.4127	3.6197	2.4127	1.8153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.376	C1	O5	C3	109.376
C2	O6	C3	109.376	O4	C1	O5	111.651
O4	C1	H7	107.425	O4	C1	H8	109.576
O4	C2	O6	111.652	O4	C2	H9	107.425
O4	C2	H10	109.576	O5	C1	H7	107.425
O5	C1	H8	109.576	O5	C3	O6	111.652
O5	C3	H11	107.425	O5	C3	H12	109.576
O6	C2	H9	107.425	O6	C2	H10	109.576
O6	C3	H11	107.425	O6	C3	H12	109.576
H7	C1	H8	111.165	H9	C2	H10	111.165
H11	C3	H12	111.165

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

using model chemistry: BLYP/cc-pVTZ

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	0.148
2	C	0.148
3	C	0.148
4	O	-0.272
5	O	-0.272
6	O	-0.272
7	H	0.096
8	H	0.029
9	H	0.096
10	H	0.029
11	H	0.096
12	H	0.029

<r²>	129.416
(<r²>)^1/2	11.376

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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