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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

B3LYP/SDD


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3772 0.1863   1.3772 0.0000 -0.1863
C2 -1.1927 -0.6886 0.1863   -0.6886 1.1927 -0.1863
C3 1.1927 -0.6886 0.1863   -0.6886 -1.1927 -0.1863
O4 -1.1992 0.6923 -0.2674   0.6923 1.1992 0.2674
O5 1.1992 0.6923 -0.2674   0.6923 -1.1992 0.2674
O6 0.0000 -1.3847 -0.2674   -1.3847 -0.0000 0.2674
H7 0.0000 2.3646 -0.2697   2.3646 -0.0000 0.2697
H8 0.0000 1.4290 1.2914   1.4290 0.0000 -1.2914
H9 -2.0478 -1.1823 -0.2697   -1.1823 2.0478 0.2697
H10 -1.2375 -0.7145 1.2914   -0.7145 1.2375 -1.2914
H11 2.0478 -1.1823 -0.2697   -1.1823 -2.0478 0.2697
H12 1.2375 -0.7145 1.2914   -0.7145 -1.2375 -1.2914
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3853 2.3853 1.4536 1.4536 2.7989 1.0876 1.1063 3.3094 2.6698 3.3094 2.6698
C2 2.3853 2.3853 1.4536 2.7989 1.4536 3.3094 2.6698 1.0876 1.1063 3.3094 2.6698
C3 2.3853 2.3853 2.7989 1.4536 1.4536 3.3094 2.6698 3.3094 2.6698 1.0876 1.1063
O4 1.4536 1.4536 2.7989 2.3983 2.3983 2.0578 2.1002 2.0578 2.1002 3.7493 3.2166
O5 1.4536 2.7989 1.4536 2.3983 2.3983 2.0578 2.1002 3.7493 3.2166 2.0578 2.1002
O6 2.7989 1.4536 1.4536 2.3983 2.3983 3.7493 3.2166 2.0578 2.1002 2.0578 2.1002
H7 1.0876 3.3094 3.3094 2.0578 2.0578 3.7493 1.8200 4.0956 3.6673 4.0956 3.6673
H8 1.1063 2.6698 2.6698 2.1002 2.1002 3.2166 1.8200 3.6673 2.4750 3.6673 2.4750
H9 3.3094 1.0876 3.3094 2.0578 3.7493 2.0578 4.0956 3.6673 1.8200 4.0956 3.6673
H10 2.6698 1.1063 2.6698 2.1002 3.2166 2.1002 3.6673 2.4750 1.8200 3.6673 2.4750
H11 3.3094 3.3094 1.0876 3.7493 2.0578 2.0578 4.0956 3.6673 4.0956 3.6673 1.8200
H12 2.6698 2.6698 1.1063 3.2166 2.1002 2.1002 3.6673 2.4750 3.6673 2.4750 1.8200
Maximum atom distance is 4.0956Å 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 110.271 C1 O5 C3 110.271
C2 O6 C3 110.271 O4 C1 O5 111.173
O4 C2 O6 111.173 O5 C3 O6 111.173
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.268 O4 C1 H8 109.504
O4 C2 H9 107.268 O4 C2 H10 109.504
O5 C1 H7 107.268 O5 C1 H8 109.504
O5 C3 H11 107.268 O5 C3 H12 109.504
O6 C2 H9 107.268 O6 C2 H10 109.504
O6 C3 H11 107.268 O6 C3 H12 109.504
H7 C1 H8 112.105 H9 C2 H10 112.106
H11 C3 H12 112.106

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