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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

MP2/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3315 0.1854   -0.0000 -1.3315 -0.1854
C2 -1.1532 -0.6658 0.1854   -1.1532 0.6658 -0.1854
C3 1.1532 -0.6658 0.1854   1.1532 0.6658 -0.1854
O4 -1.1688 0.6748 -0.2701   -1.1688 -0.6748 0.2701
O5 1.1688 0.6748 -0.2701   1.1688 -0.6748 0.2701
O6 0.0000 -1.3496 -0.2701   0.0000 1.3496 0.2701
H7 0.0000 2.3297 -0.2371   -0.0000 -2.3297 0.2371
H8 0.0000 1.3578 1.2855   -0.0000 -1.3578 -1.2855
H9 -2.0176 -1.1649 -0.2371   -2.0176 1.1649 0.2371
H10 -1.1759 -0.6789 1.2855   -1.1759 0.6789 -1.2855
H11 2.0176 -1.1649 -0.2371   2.0176 1.1649 0.2371
H12 1.1759 -0.6789 1.2855   1.1759 0.6789 -1.2855
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3063 2.3063 1.4159 1.4159 2.7196 1.0839 1.1004 3.2375 2.5758 3.2375 2.5758
C2 2.3063 2.3063 1.4159 2.7196 1.4159 3.2375 2.5758 1.0839 1.1004 3.2375 2.5758
C3 2.3063 2.3063 2.7196 1.4159 1.4159 3.2375 2.5758 3.2375 2.5758 1.0839 1.1004
O4 1.4159 1.4159 2.7196 2.3375 2.3375 2.0263 2.0622 2.0263 2.0622 3.6794 3.1225
O5 1.4159 2.7196 1.4159 2.3375 2.3375 2.0263 2.0622 3.6794 3.1225 2.0263 2.0622
O6 2.7196 1.4159 1.4159 2.3375 2.3375 3.6794 3.1225 2.0263 2.0622 2.0263 2.0622
H7 1.0839 3.2375 3.2375 2.0263 2.0263 3.6794 1.8064 4.0352 3.5711 4.0352 3.5711
H8 1.1004 2.5758 2.5758 2.0622 2.0622 3.1225 1.8064 3.5711 2.3517 3.5711 2.3517
H9 3.2375 1.0839 3.2375 2.0263 3.6794 2.0263 4.0352 3.5711 1.8064 4.0352 3.5711
H10 2.5758 1.1004 2.5758 2.0622 3.1225 2.0622 3.5711 2.3517 1.8064 3.5711 2.3517
H11 3.2375 3.2375 1.0839 3.6794 2.0263 2.0263 4.0352 3.5711 4.0352 3.5711 1.8064
H12 2.5758 2.5758 1.1004 3.1225 2.0622 2.0622 3.5711 2.3517 3.5711 2.3517 1.8064
Maximum atom distance is 4.0352Å 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 109.058 C1 O5 C3 109.058
C2 O6 C3 109.058 O4 C1 O5 111.267
O4 C2 O6 111.267 O5 C3 O6 111.267
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.562 O4 C1 H8 109.432
O4 C2 H9 107.562 O4 C2 H10 109.432
O5 C1 H7 107.562 O5 C1 H8 109.432
O5 C3 H11 107.562 O5 C3 H12 109.432
O6 C2 H9 107.562 O6 C2 H10 109.432
O6 C3 H11 107.562 O6 C3 H12 109.432
H7 C1 H8 111.576 H9 C2 H10 111.576
H11 C3 H12 111.576

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