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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

MP3/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3280 0.1816   0.0000 -1.3280 -0.1816
C2 -1.1501 -0.6640 0.1816   -1.1501 0.6640 -0.1816
C3 1.1501 -0.6640 0.1816   1.1501 0.6640 -0.1816
O4 -1.1635 0.6717 -0.2659   -1.1635 -0.6717 0.2659
O5 1.1635 0.6717 -0.2659   1.1635 -0.6717 0.2659
O6 0.0000 -1.3435 -0.2659   -0.0000 1.3435 0.2659
H7 0.0000 2.3283 -0.2475   0.0000 -2.3283 0.2475
H8 0.0000 1.3758 1.2850   0.0000 -1.3758 -1.2850
H9 -2.0163 -1.1641 -0.2475   -2.0163 1.1641 0.2475
H10 -1.1915 -0.6879 1.2850   -1.1915 0.6879 -1.2850
H11 2.0163 -1.1641 -0.2475   2.0163 1.1641 0.2475
H12 1.1915 -0.6879 1.2850   1.1915 0.6879 -1.2850
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3002 2.3002 1.4088 1.4088 2.7087 1.0884 1.1045 3.2343 2.5886 3.2343 2.5886
C2 2.3002 2.3002 1.4088 2.7087 1.4088 3.2343 2.5886 1.0884 1.1045 3.2343 2.5886
C3 2.3002 2.3002 2.7087 1.4088 1.4088 3.2343 2.5886 3.2343 2.5886 1.0884 1.1045
O4 1.4088 1.4088 2.7087 2.3270 2.3270 2.0244 2.0627 2.0244 2.0627 3.6718 3.1305
O5 1.4088 2.7087 1.4088 2.3270 2.3270 2.0244 2.0627 3.6718 3.1305 2.0244 2.0627
O6 2.7087 1.4088 1.4088 2.3270 2.3270 3.6718 3.1305 2.0244 2.0627 2.0244 2.0627
H7 1.0884 3.2343 3.2343 2.0244 2.0244 3.6718 1.8044 4.0327 3.5869 4.0327 3.5869
H8 1.1045 2.5886 2.5886 2.0627 2.0627 3.1305 1.8044 3.5869 2.3830 3.5869 2.3830
H9 3.2343 1.0884 3.2343 2.0244 3.6718 2.0244 4.0327 3.5869 1.8044 4.0327 3.5869
H10 2.5886 1.1045 2.5886 2.0627 3.1305 2.0627 3.5869 2.3830 1.8044 3.5869 2.3830
H11 3.2343 3.2343 1.0884 3.6718 2.0244 2.0244 4.0327 3.5869 4.0327 3.5869 1.8044
H12 2.5886 2.5886 1.1045 3.1305 2.0627 2.0627 3.5869 2.3830 3.5869 2.3830 1.8044
Maximum atom distance is 4.0327Å between atoms H7 and H9.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 109.445 C1 O5 C3 109.445
C2 O6 C3 109.445 O4 C1 O5 111.358
O4 C2 O6 111.358 O5 C3 O6 111.358
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.630 O4 C1 H8 109.726
O4 C2 H9 107.630 O4 C2 H10 109.726
O5 C1 H7 107.630 O5 C1 H8 109.726
O5 C3 H11 107.630 O5 C3 H12 109.726
O6 C2 H9 107.630 O6 C2 H10 109.726
O6 C3 H11 107.630 O6 C3 H12 109.726
H7 C1 H8 110.738 H9 C2 H10 110.738
H11 C3 H12 110.738

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