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	hartrees
Energy at 0K	-343.447833
Energy at 298.15K
HF Energy	-343.447833
Nuclear repulsion energy	271.349071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3044	6.35
2	A₁	2999	2856	179.86
3	A₁	1534	1461	5.56
4	A₁	1252	1192	28.99
5	A₁	1018	970	83.25
6	A₁	780	743	1.21
7	A₁	482	458	22.31
8	A₂	1410	1343	0.00
9	A₂	1264	1203	0.00
10	A₂	1048	998	0.00
11	E	3194	3042	25.39
11	E	3194	3042	25.29
12	E	2984	2841	21.80
12	E	2984	2841	21.82
13	E	1515	1443	2.57
13	E	1515	1443	2.53
14	E	1455	1386	34.10
14	E	1455	1386	34.06
15	E	1346	1281	4.16
15	E	1346	1281	4.15
16	E	1238	1179	282.57
16	E	1238	1179	282.40
17	E	1100	1048	26.30
17	E	1100	1048	26.44
18	E	1000	952	47.21
18	E	1000	952	47.23
19	E	539	513	9.94
19	E	539	513	9.91
20	E	309	294	0.20
20	E	309	294	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.179
C2	-1.150	-0.664	0.179
C3	1.150	-0.664	0.179
O4	-1.158	0.669	-0.263
O5	1.158	0.669	-0.263
O6	0.000	-1.338	-0.263
H7	0.000	2.327	-0.251
H8	0.000	1.369	1.283
H9	-2.016	-1.164	-0.251
H10	-1.186	-0.685	1.283
H11	2.016	-1.164	-0.251
H12	1.186	-0.685	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3002	2.3002	1.4042	1.4042	2.7020	1.0880	1.1053	3.2336	2.5839	3.2336	2.5839
C2	2.3002		2.3002	1.4042	2.7020	1.4042	3.2336	2.5839	1.0880	1.1053	3.2336	2.5839
C3	2.3002	2.3002		2.7020	1.4042	1.4042	3.2336	2.5839	3.2336	2.5839	1.0880	1.1053
O4	1.4042	1.4042	2.7020		2.3168	2.3168	2.0231	2.0554	2.0231	2.0554	3.6650	3.1175
O5	1.4042	2.7020	1.4042	2.3168		2.3168	2.0231	2.0554	3.6650	3.1175	2.0231	2.0554
O6	2.7020	1.4042	1.4042	2.3168	2.3168		3.6650	3.1175	2.0231	2.0554	2.0231	2.0554
H7	1.0880	3.2336	3.2336	2.0231	2.0231	3.6650		1.8093	4.0312	3.5824	4.0312	3.5824
H8	1.1053	2.5839	2.5839	2.0554	2.0554	3.1175	1.8093		3.5824	2.3715	3.5824	2.3715
H9	3.2336	1.0880	3.2336	2.0231	3.6650	2.0231	4.0312	3.5824		1.8093	4.0312	3.5824
H10	2.5839	1.1053	2.5839	2.0554	3.1175	2.0554	3.5824	2.3715	1.8093		3.5824	2.3715
H11	3.2336	3.2336	1.0880	3.6650	2.0231	2.0231	4.0312	3.5824	4.0312	3.5824		1.8093
H12	2.5839	2.5839	1.1053	3.1175	2.0554	2.0554	3.5824	2.3715	3.5824	2.3715	1.8093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.972	C1	O5	C3	109.972
C2	O6	C3	109.972	O4	C1	O5	111.162
O4	C1	H7	107.861	O4	C1	H8	109.397
O4	C2	O6	111.162	O4	C2	H9	107.861
O4	C2	H10	109.397	O5	C1	H7	107.861
O5	C1	H8	109.397	O5	C3	O6	111.162
O5	C3	H11	107.861	O5	C3	H12	109.397
O6	C2	H9	107.861	O6	C2	H10	109.397
O6	C3	H11	107.861	O6	C3	H12	109.397
H7	C1	H8	111.155	H9	C2	H10	111.155
H11	C3	H12	111.155

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

using model chemistry: M06-2X/6-31+G**

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	0.086
2	C	0.086
3	C	0.086
4	O	-0.378
5	O	-0.378
6	O	-0.378
7	H	0.167
8	H	0.125
9	H	0.167
10	H	0.125
11	H	0.167
12	H	0.125

	x	y	z
x	6.890	0.000	0.000
y	0.000	6.899	-0.003
z	0.000	-0.003	6.092

<r²>	126.171
(<r²>)^1/2	11.233

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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