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	hartrees
Energy at 0K	-342.996039
Energy at 298.15K
HF Energy	-342.779494
Nuclear repulsion energy	263.528354

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3246	8.64
2	A₁	3020	3020	170.74
3	A₁	1563	1563	8.87
4	A₁	1223	1223	9.75
5	A₁	935	935	84.32
6	A₁	705	705	1.12
7	A₁	425	425	26.85
8	A₂	1406	1406	0.00
9	A₂	1237	1237	0.00
10	A₂	885	885	0.00
11	E	3241	3241	14.91
11	E	3241	3241	14.91
12	E	3006	3006	20.83
12	E	3006	3006	20.84
13	E	1544	1544	0.11
13	E	1544	1544	0.11
14	E	1446	1446	16.00
14	E	1446	1446	16.00
15	E	1315	1315	0.28
15	E	1315	1315	0.28
16	E	1145	1145	126.65
16	E	1145	1145	126.64
17	E	1035	1035	122.21
17	E	1035	1035	122.20
18	E	875	875	36.40
18	E	875	875	36.40
19	E	500	500	13.60
19	E	500	500	13.60
20	E	276	276	0.15
20	E	276	276	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.376	0.186
C2	-1.191	-0.688	0.186
C3	1.191	-0.688	0.186
O4	-1.199	0.692	-0.266
O5	1.199	0.692	-0.266
O6	0.000	-1.384	-0.266
H7	0.000	2.359	-0.271
H8	0.000	1.429	1.286
H9	-2.043	-1.179	-0.271
H10	-1.237	-0.714	1.286
H11	2.043	-1.179	-0.271
H12	1.237	-0.714	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3828	2.3828	1.4520	1.4520	2.7967	1.0839	1.1016	3.3029	2.6666	3.3029	2.6666
C2	2.3828		2.3828	1.4520	2.7967	1.4520	3.3029	2.6666	1.0839	1.1016	3.3029	2.6666
C3	2.3828	2.3828		2.7967	1.4520	1.4520	3.3029	2.6666	3.3029	2.6666	1.0839	1.1016
O4	1.4520	1.4520	2.7967		2.3977	2.3977	2.0529	2.0948	2.0529	2.0948	3.7430	3.2128
O5	1.4520	2.7967	1.4520	2.3977		2.3977	2.0529	2.0948	3.7430	3.2128	2.0529	2.0948
O6	2.7967	1.4520	1.4520	2.3977	2.3977		3.7430	3.2128	2.0529	2.0948	2.0529	2.0948
H7	1.0839	3.3029	3.3029	2.0529	2.0529	3.7430		1.8135	4.0853	3.6605	4.0853	3.6605
H8	1.1016	2.6666	2.6666	2.0948	2.0948	3.2128	1.8135		3.6605	2.4749	3.6605	2.4749
H9	3.3029	1.0839	3.3029	2.0529	3.7430	2.0529	4.0853	3.6605		1.8135	4.0853	3.6605
H10	2.6666	1.1016	2.6666	2.0948	3.2128	2.0948	3.6605	2.4749	1.8135		3.6605	2.4749
H11	3.3029	3.3029	1.0839	3.7430	2.0529	2.0529	4.0853	3.6605	4.0853	3.6605		1.8135
H12	2.6666	2.6666	1.1016	3.2128	2.0948	2.0948	3.6605	2.4749	3.6605	2.4749	1.8135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.275	C1	O5	C3	110.275
C2	O6	C3	110.275	O4	C1	O5	111.309
O4	C1	H7	107.212	O4	C1	H8	109.467
O4	C2	O6	111.309	O4	C2	H9	107.212
O4	C2	H10	109.467	O5	C1	H7	107.212
O5	C1	H8	109.467	O5	C3	O6	111.309
O5	C3	H11	107.212	O5	C3	H12	109.467
O6	C2	H9	107.212	O6	C2	H10	109.467
O6	C3	H11	107.212	O6	C3	H12	109.467
H7	C1	H8	112.158	H9	C2	H10	112.158
H11	C3	H12	112.158

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

using model chemistry: B2PLYP/6-31G

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	0.178
2	C	0.178
3	C	0.178
4	O	-0.511
5	O	-0.511
6	O	-0.511
7	H	0.194
8	H	0.140
9	H	0.194
10	H	0.140
11	H	0.194
12	H	0.140

<r²>	132.723
(<r²>)^1/2	11.521

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

using model chemistry: B2PLYP/6-31G

States and conformations

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