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	hartrees
Energy at 0K	-341.529927
Energy at 298.15K
HF Energy	-341.529927
Nuclear repulsion energy	265.131998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	3074	7.69
2	A₁	3017	2892	141.54
3	A₁	1577	1512	12.81
4	A₁	1231	1181	8.31
5	A₁	978	938	84.23
6	A₁	729	699	1.86
7	A₁	450	432	27.76
8	A₂	1415	1357	0.00
9	A₂	1259	1207	0.00
10	A₂	994	953	0.00
11	E	3200	3068	14.77
11	E	3200	3068	14.52
12	E	3004	2880	18.05
12	E	3004	2880	18.06
13	E	1557	1492	0.36
13	E	1557	1492	0.35
14	E	1469	1408	17.60
14	E	1469	1408	17.59
15	E	1339	1284	0.04
15	E	1339	1284	0.04
16	E	1170	1122	184.75
16	E	1170	1122	184.64
17	E	1076	1031	56.44
17	E	1076	1031	56.38
18	E	939	900	16.43
18	E	939	900	16.33
19	E	515	494	15.99
19	E	515	493	15.98
20	E	295	282	0.11
20	E	295	282	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.360	0.187
C2	-1.178	-0.680	0.187
C3	1.178	-0.680	0.187
O4	-1.193	0.689	-0.270
O5	1.193	0.689	-0.270
O6	0.000	-1.378	-0.270
H7	0.000	2.355	-0.247
H8	0.000	1.396	1.288
H9	-2.039	-1.177	-0.247
H10	-1.209	-0.698	1.288
H11	2.039	-1.177	-0.247
H12	1.209	-0.698	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3557	2.3557	1.4432	1.4432	2.7756	1.0851	1.1020	3.2840	2.6287	3.2840	2.6287
C2	2.3557		2.3557	1.4432	2.7756	1.4432	3.2840	2.6287	1.0851	1.1020	3.2840	2.6287
C3	2.3557	2.3557		2.7756	1.4432	1.4432	3.2840	2.6287	3.2840	2.6287	1.0851	1.1020
O4	1.4432	1.4432	2.7756		2.3863	2.3863	2.0492	2.0860	2.0492	2.0860	3.7325	3.1813
O5	1.4432	2.7756	1.4432	2.3863		2.3863	2.0492	2.0860	3.7325	3.1813	2.0492	2.0860
O6	2.7756	1.4432	1.4432	2.3863	2.3863		3.7325	3.1813	2.0492	2.0860	2.0492	2.0860
H7	1.0851	3.2840	3.2840	2.0492	2.0492	3.7325		1.8101	4.0784	3.6245	4.0784	3.6245
H8	1.1020	2.6287	2.6287	2.0860	2.0860	3.1813	1.8101		3.6245	2.4178	3.6245	2.4178
H9	3.2840	1.0851	3.2840	2.0492	3.7325	2.0492	4.0784	3.6245		1.8101	4.0784	3.6245
H10	2.6287	1.1020	2.6287	2.0860	3.1813	2.0860	3.6245	2.4178	1.8101		3.6245	2.4178
H11	3.2840	3.2840	1.0851	3.7325	2.0492	2.0492	4.0784	3.6245	4.0784	3.6245		1.8101
H12	2.6287	2.6287	1.1020	3.1813	2.0860	2.0860	3.6245	2.4178	3.6245	2.4178	1.8101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.403	C1	O5	C3	109.403
C2	O6	C3	109.403	O4	C1	O5	111.535
O4	C1	H7	107.444	O4	C1	H8	109.357
O4	C2	O6	111.535	O4	C2	H9	107.444
O4	C2	H10	109.357	O5	C1	H7	107.444
O5	C1	H8	109.357	O5	C3	O6	111.535
O5	C3	H11	107.444	O5	C3	H12	109.357
O6	C2	H9	107.444	O6	C2	H10	109.357
O6	C3	H11	107.444	O6	C3	H12	109.357
H7	C1	H8	111.700	H9	C2	H10	111.700
H11	C3	H12	111.700

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

using model chemistry: M06-2X/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	0.090
2	C	0.090
3	C	0.090
4	O	-0.522
5	O	-0.522
6	O	-0.522
7	H	0.249
8	H	0.183
9	H	0.249
10	H	0.183
11	H	0.249
12	H	0.183

	x	y	z
x	5.574	0.000	0.000
y	0.000	5.581	-0.002
z	0.000	-0.002	4.413

<r²>	130.804
(<r²>)^1/2	11.437

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

using model chemistry: M06-2X/3-21G

States and conformations

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