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	hartrees
Energy at 0K	-341.572510
Energy at 298.15K
HF Energy	-341.572510
Nuclear repulsion energy	260.584561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	3076	13.13
2	A₁	2876	2860	197.28
3	A₁	1512	1504	11.01
4	A₁	1168	1162	3.83
5	A₁	887	883	62.41
6	A₁	667	664	0.29
7	A₁	432	429	19.71
8	A₂	1336	1329	0.00
9	A₂	1185	1179	0.00
10	A₂	746	741	0.00
11	E	3087	3070	26.58
11	E	3087	3070	26.59
12	E	2855	2839	28.94
12	E	2855	2839	28.93
13	E	1495	1486	0.03
13	E	1495	1486	0.03
14	E	1392	1384	18.07
14	E	1392	1384	18.07
15	E	1270	1263	1.59
15	E	1270	1263	1.59
16	E	1071	1066	69.51
16	E	1071	1066	69.50
17	E	976	971	133.44
17	E	976	971	133.45
18	E	837	832	26.31
18	E	837	832	26.30
19	E	482	480	10.64
19	E	482	480	10.64
20	E	278	277	0.01
20	E	278	277	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.373	0.197
C2	-1.189	-0.686	0.197
C3	1.189	-0.686	0.197
O4	-1.222	0.705	-0.282
O5	1.222	0.705	-0.282
O6	0.000	-1.411	-0.282
H7	0.000	2.379	-0.235
H8	0.000	1.401	1.309
H9	-2.060	-1.189	-0.235
H10	-1.213	-0.700	1.309
H11	2.060	-1.189	-0.235
H12	1.213	-0.700	1.309

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3781	2.3781	1.4723	1.4723	2.8248	1.0946	1.1124	3.3160	2.6472	3.3160	2.6472
C2	2.3781		2.3781	1.4723	2.8248	1.4723	3.3160	2.6472	1.0946	1.1124	3.3160	2.6472
C3	2.3781	2.3781		2.8248	1.4723	1.4723	3.3160	2.6472	3.3160	2.6472	1.0946	1.1124
O4	1.4723	1.4723	2.8248		2.4438	2.4438	2.0724	2.1229	2.0724	2.1229	3.7899	3.2306
O5	1.4723	2.8248	1.4723	2.4438		2.4438	2.0724	2.1229	3.7899	3.2306	2.0724	2.1229
O6	2.8248	1.4723	1.4723	2.4438	2.4438		3.7899	3.2306	2.0724	2.1229	2.0724	2.1229
H7	1.0946	3.3160	3.3160	2.0724	2.0724	3.7899		1.8276	4.1200	3.6520	4.1200	3.6520
H8	1.1124	2.6472	2.6472	2.1229	2.1229	3.2306	1.8276		3.6520	2.4264	3.6520	2.4264
H9	3.3160	1.0946	3.3160	2.0724	3.7899	2.0724	4.1200	3.6520		1.8276	4.1200	3.6520
H10	2.6472	1.1124	2.6472	2.1229	3.2306	2.1229	3.6520	2.4264	1.8276		3.6520	2.4264
H11	3.3160	3.3160	1.0946	3.7899	2.0724	2.0724	4.1200	3.6520	4.1200	3.6520		1.8276
H12	2.6472	2.6472	1.1124	3.2306	2.1229	2.1229	3.6520	2.4264	3.6520	2.4264	1.8276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	107.724	C1	O5	C3	107.724
C2	O6	C3	107.724	O4	C1	O5	112.178
O4	C1	H7	106.754	O4	C1	H8	109.656
O4	C2	O6	112.178	O4	C2	H9	106.754
O4	C2	H10	109.656	O5	C1	H7	106.754
O5	C1	H8	109.656	O5	C3	O6	112.178
O5	C3	H11	106.754	O5	C3	H12	109.656
O6	C2	H9	106.754	O6	C2	H10	109.656
O6	C3	H11	106.754	O6	C3	H12	109.656
H7	C1	H8	111.810	H9	C2	H10	111.810
H11	C3	H12	111.810

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

using model chemistry: BLYP/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	0.041
2	C	0.041
3	C	0.041
4	O	-0.424
5	O	-0.424
6	O	-0.424
7	H	0.217
8	H	0.165
9	H	0.217
10	H	0.165
11	H	0.217
12	H	0.165

<r²>	134.347
(<r²>)^1/2	11.591

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

using model chemistry: BLYP/3-21G

States and conformations

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