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Geometry for C3H6O3 (1,3,5-Trioxane) 1A1 C1

1910171554
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N

MP2/LANL2DZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3953 0.1932   1.3953 0.0000 -0.1932
C2 -1.2084 -0.6976 0.1932   -0.6976 1.2084 -0.1932
C3 1.2084 -0.6976 0.1932   -0.6976 -1.2083 -0.1932
O4 -1.2179 0.7032 -0.2742   0.7032 1.2179 0.2742
O5 1.2179 0.7032 -0.2742   0.7032 -1.2179 0.2742
O6 0.0000 -1.4064 -0.2742   -1.4064 -0.0000 0.2742
H7 0.0000 2.3845 -0.2693   2.3845 -0.0000 0.2693
H8 0.0000 1.4277 1.3032   1.4277 0.0000 -1.3032
H9 -2.0650 -1.1922 -0.2693   -1.1922 2.0650 0.2693
H10 -1.2365 -0.7139 1.3032   -0.7139 1.2365 -1.3032
H11 2.0650 -1.1922 -0.2693   -1.1922 -2.0650 0.2693
H12 1.2365 -0.7139 1.3032   -0.7139 -1.2365 -1.3032
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.4167 2.4167 1.4768 1.4768 2.8404 1.0920 1.1105 3.3427 2.6850 3.3427 2.6850
C2 2.4167 2.4167 1.4768 2.8404 1.4768 3.3427 2.6850 1.0920 1.1105 3.3427 2.6850
C3 2.4167 2.4167 2.8404 1.4768 1.4768 3.3427 2.6850 3.3427 2.6850 1.0920 1.1105
O4 1.4768 1.4768 2.8404 2.4359 2.4359 2.0761 2.1205 2.0761 2.1205 3.7908 3.2435
O5 1.4768 2.8404 1.4768 2.4359 2.4359 2.0761 2.1205 3.7908 3.2435 2.0761 2.1205
O6 2.8404 1.4768 1.4768 2.4359 2.4359 3.7908 3.2435 2.0761 2.1205 2.0761 2.1205
H7 1.0920 3.3427 3.3427 2.0761 2.0761 3.7908 1.8407 4.1300 3.6880 4.1300 3.6880
H8 1.1105 2.6850 2.6850 2.1205 2.1205 3.2435 1.8407 3.6880 2.4729 3.6880 2.4729
H9 3.3427 1.0920 3.3427 2.0761 3.7908 2.0761 4.1300 3.6880 1.8407 4.1300 3.6880
H10 2.6850 1.1105 2.6850 2.1205 3.2435 2.1205 3.6880 2.4729 1.8407 3.6880 2.4729
H11 3.3427 3.3427 1.0920 3.7908 2.0761 2.0761 4.1300 3.6880 4.1300 3.6880 1.8407
H12 2.6850 2.6850 1.1105 3.2435 2.1205 2.1205 3.6880 2.4729 3.6880 2.4729 1.8407
Maximum atom distance is 4.1300Å between atoms H9 and H11.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 109.818 C1 O5 C3 109.818
C2 O6 C3 109.818 O4 C1 O5 111.124
O4 C2 O6 111.124 O5 C3 O6 111.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 106.887 O4 C1 H8 109.272
O4 C2 H9 106.887 O4 C2 H10 109.272
O5 C1 H7 106.887 O5 C1 H8 109.272
O5 C3 H11 106.887 O5 C3 H12 109.272
O6 C2 H9 106.887 O6 C2 H10 109.272
O6 C3 H11 106.887 O6 C3 H12 109.272
H7 C1 H8 113.385 H9 C2 H10 113.385
H11 C3 H12 113.385

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.