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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

PBEPBE/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3583 0.1977   1.3583 -0.0000 0.1977
C2 -1.1763 -0.6791 0.1977   -0.6791 -1.1763 0.1977
C3 1.1763 -0.6791 0.1977   -0.6791 1.1763 0.1977
O4 -1.2135 0.7006 -0.2855   0.7006 -1.2135 -0.2855
O5 1.2135 0.7006 -0.2855   0.7006 1.2135 -0.2855
O6 0.0000 -1.4012 -0.2855   -1.4012 0.0000 -0.2855
H7 0.0000 2.3740 -0.2154   2.3740 0.0000 -0.2154
H8 0.0000 1.3642 1.3135   1.3642 -0.0000 1.3135
H9 -2.0559 -1.1870 -0.2154   -1.1870 -2.0559 -0.2154
H10 -1.1814 -0.6821 1.3135   -0.6821 -1.1814 1.3135
H11 2.0559 -1.1870 -0.2154   -1.1870 2.0559 -0.2154
H12 1.1814 -0.6821 1.3135   -0.6821 1.1814 1.3135
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3526 2.3526 1.4624 1.4624 2.8015 1.0965 1.1158 3.2978 2.6084 3.2978 2.6084
C2 2.3526 2.3526 1.4624 2.8015 1.4624 3.2978 2.6084 1.0965 1.1158 3.2978 2.6084
C3 2.3526 2.3526 2.8015 1.4624 1.4624 3.2978 2.6084 3.2978 2.6084 1.0965 1.1158
O4 1.4624 1.4624 2.8015 2.4270 2.4270 2.0682 2.1142 2.0682 2.1142 3.7758 3.1944
O5 1.4624 2.8015 1.4624 2.4270 2.4270 2.0682 2.1142 3.7758 3.1944 2.0682 2.1142
O6 2.8015 1.4624 1.4624 2.4270 2.4270 3.7758 3.1944 2.0682 2.1142 2.0682 2.1142
H7 1.0965 3.2978 3.2978 2.0682 2.0682 3.7758 1.8322 4.1118 3.6156 4.1118 3.6156
H8 1.1158 2.6084 2.6084 2.1142 2.1142 3.1944 1.8322 3.6156 2.3629 3.6156 2.3629
H9 3.2978 1.0965 3.2978 2.0682 3.7758 2.0682 4.1118 3.6156 1.8322 4.1118 3.6156
H10 2.6084 1.1158 2.6084 2.1142 3.1944 2.1142 3.6156 2.3629 1.8322 3.6156 2.3629
H11 3.2978 3.2978 1.0965 3.7758 2.0682 2.0682 4.1118 3.6156 4.1118 3.6156 1.8322
H12 2.6084 2.6084 1.1158 3.1944 2.1142 2.1142 3.6156 2.3629 3.6156 2.3629 1.8322
Maximum atom distance is 4.1118Å 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 107.097 C1 O5 C3 107.097
C2 O6 C3 107.097 O4 C1 O5 112.157
O4 C2 O6 112.157 O5 C3 O6 112.157
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 106.983 O4 C1 H8 109.441
O4 C2 H9 106.983 O4 C2 H10 109.441
O5 C1 H7 106.983 O5 C1 H8 109.441
O5 C3 H11 106.983 O5 C3 H12 109.441
O6 C2 H9 106.983 O6 C2 H10 109.440
O6 C3 H11 106.983 O6 C3 H12 109.440
H7 C1 H8 111.827 H9 C2 H10 111.827
H11 C3 H12 111.827

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