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	hartrees
Energy at 0K	-343.589159
Energy at 298.15K	-343.598983
HF Energy	-343.589159
Nuclear repulsion energy	272.037337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3028	6.49
2	A₁	2958	2828	187.33
3	A₁	1535	1468	5.42
4	A₁	1257	1202	25.50
5	A₁	1011	966	77.87
6	A₁	777	743	0.59
7	A₁	471	450	19.54
8	A₂	1414	1352	0.00
9	A₂	1260	1205	0.00
10	A₂	1005	960	0.00
11	E	3163	3024	30.83
11	E	3163	3024	30.71
12	E	2944	2815	24.15
12	E	2944	2815	24.22
13	E	1515	1449	2.61
13	E	1515	1449	2.59
14	E	1456	1392	21.10
14	E	1456	1392	21.04
15	E	1343	1284	1.40
15	E	1343	1284	1.40
16	E	1221	1167	251.37
16	E	1221	1167	251.41
17	E	1101	1053	40.71
17	E	1101	1053	40.78
18	E	982	939	47.56
18	E	982	939	47.43
19	E	541	517	8.09
19	E	541	517	8.08
20	E	295	282	0.12
20	E	295	282	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.456	0.051
C2	-1.261	-0.728	0.051
C3	1.261	-0.728	0.051
O4	-1.259	0.727	-0.058
O5	1.259	0.727	-0.058
O6	0.000	-1.454	-0.058
H7	0.000	2.086	-0.791
H8	0.000	2.010	0.951
H9	-1.807	-1.043	-0.791
H10	-1.741	-1.005	0.951
H11	1.807	-1.043	-0.791
H12	1.741	-1.005	0.951

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.5221	2.5221	1.4589	1.4589	2.9118	1.0516	1.0570	3.1969	3.1462	3.1969	3.1462
C2	2.5221		2.5221	1.4589	2.9118	1.4589	3.1969	3.1462	1.0516	1.0570	3.1969	3.1462
C3	2.5221	2.5221		2.9118	1.4589	1.4589	3.1969	3.1462	3.1969	3.1462	1.0516	1.0570
O4	1.4589	1.4589	2.9118		2.5177	2.5177	1.9926	2.0615	1.9926	2.0615	3.6151	3.6077
O5	1.4589	2.9118	1.4589	2.5177		2.5177	1.9926	2.0615	3.6151	3.6077	1.9926	2.0615
O6	2.9118	1.4589	1.4589	2.5177	2.5177		3.6151	3.6077	1.9926	2.0615	1.9926	2.0615
H7	1.0516	3.1969	3.1969	1.9926	1.9926	3.6151		1.7437	3.6137	3.9525	3.6137	3.9525
H8	1.0570	3.1462	3.1462	2.0615	2.0615	3.6077	1.7437		3.9525	3.4817	3.9525	3.4817
H9	3.1969	1.0516	3.1969	1.9926	3.6151	1.9926	3.6137	3.9525		1.7437	3.6137	3.9525
H10	3.1462	1.0570	3.1462	2.0615	3.6077	2.0615	3.9525	3.4817	1.7437		3.9525	3.4817
H11	3.1969	3.1969	1.0516	3.6151	1.9926	1.9926	3.6137	3.9525	3.6137	3.9525		1.7437
H12	3.1462	3.1462	1.0570	3.6077	2.0615	2.0615	3.9525	3.4817	3.9525	3.4817	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	119.623	C1	O5	C3	119.623
C2	O6	C3	119.623	O4	C1	O5	119.276
O4	C1	H7	103.881	O4	C1	H8	108.999
O4	C2	O6	119.276	O4	C2	H9	103.881
O4	C2	H10	108.999	O5	C1	H7	103.881
O5	C1	H8	108.999	O5	C3	O6	119.276
O5	C3	H11	103.881	O5	C3	H12	108.999
O6	C2	H9	103.881	O6	C2	H10	108.999
O6	C3	H11	103.881	O6	C3	H12	108.999
H7	C1	H8	111.569	H9	C2	H10	111.569
H11	C3	H12	111.569

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

using model chemistry: wB97X-D/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	0.146
2	C	0.146
3	C	0.146
4	O	-0.280
5	O	-0.280
6	O	-0.280
7	H	0.092
8	H	0.042
9	H	0.092
10	H	0.042
11	H	0.092
12	H	0.042

<r²>	125.261
(<r²>)^1/2	11.192

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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