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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

TPSSh/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3240 0.1844   1.3240 -0.0000 -0.1844
C2 -1.1467 -0.6620 0.1844   -0.6620 1.1467 -0.1844
C3 1.1467 -0.6620 0.1844   -0.6620 -1.1467 -0.1844
O4 -1.1656 0.6729 -0.2704   0.6729 1.1656 0.2704
O5 1.1656 0.6729 -0.2704   0.6729 -1.1656 0.2704
O6 0.0000 -1.3459 -0.2704   -1.3459 0.0000 0.2704
H7 0.0000 2.3300 -0.2344   2.3300 0.0000 0.2344
H8 0.0000 1.3536 1.2911   1.3536 -0.0000 -1.2911
H9 -2.0179 -1.1650 -0.2344   -1.1650 2.0179 0.2344
H10 -1.1722 -0.6768 1.2911   -0.6768 1.1722 -1.2911
H11 2.0179 -1.1650 -0.2344   -1.1650 -2.0179 0.2344
H12 1.1722 -0.6768 1.2911   -0.6768 -1.1722 -1.2911
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2933 2.2933 1.4104 1.4104 2.7084 1.0897 1.1071 3.2315 2.5695 3.2315 2.5695
C2 2.2933 2.2933 1.4104 2.7084 1.4104 3.2315 2.5695 1.0897 1.1071 3.2315 2.5695
C3 2.2933 2.2933 2.7084 1.4104 1.4104 3.2315 2.5695 3.2315 2.5695 1.0897 1.1071
O4 1.4104 1.4104 2.7084 2.3312 2.3312 2.0263 2.0640 2.0263 2.0640 3.6761 3.1185
O5 1.4104 2.7084 1.4104 2.3312 2.3312 2.0263 2.0640 3.6761 3.1185 2.0263 2.0640
O6 2.7084 1.4104 1.4104 2.3312 2.3312 3.6761 3.1185 2.0263 2.0640 2.0263 2.0640
H7 1.0897 3.2315 3.2315 2.0263 2.0263 3.6761 1.8113 4.0358 3.5696 4.0358 3.5696
H8 1.1071 2.5695 2.5695 2.0640 2.0640 3.1185 1.8113 3.5696 2.3444 3.5696 2.3444
H9 3.2315 1.0897 3.2315 2.0263 3.6761 2.0263 4.0358 3.5696 1.8113 4.0358 3.5696
H10 2.5695 1.1071 2.5695 2.0640 3.1185 2.0640 3.5696 2.3444 1.8113 3.5696 2.3444
H11 3.2315 3.2315 1.0897 3.6761 2.0263 2.0263 4.0358 3.5696 4.0358 3.5696 1.8113
H12 2.5695 2.5695 1.1071 3.1185 2.0640 2.0640 3.5696 2.3444 3.5696 2.3444 1.8113
Maximum atom distance is 4.0358Å 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 108.779 C1 O5 C3 108.779
C2 O6 C3 108.779 O4 C1 O5 111.463
O4 C2 O6 111.463 O5 C3 O6 111.463
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.595 O4 C1 H8 109.548
O4 C2 H9 107.595 O4 C2 H10 109.548
O5 C1 H7 107.595 O5 C1 H8 109.548
O5 C3 H11 107.595 O5 C3 H12 109.548
O6 C2 H9 107.595 O6 C2 H10 109.548
O6 C3 H11 107.595 O6 C3 H12 109.548
H7 C1 H8 111.073 H9 C2 H10 111.073
H11 C3 H12 111.073

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