return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B97D3/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3390 0.1837   1.3390 0.0000 -0.1837
C2 -1.1596 -0.6695 0.1837   -0.6695 1.1596 -0.1837
C3 1.1596 -0.6695 0.1837   -0.6695 -1.1596 -0.1837
O4 -1.1757 0.6788 -0.2684   0.6788 1.1757 0.2684
O5 1.1757 0.6788 -0.2684   0.6788 -1.1757 0.2684
O6 0.0000 -1.3575 -0.2684   -1.3575 -0.0000 0.2684
H7 0.0000 2.3459 -0.2515   2.3459 -0.0000 0.2515
H8 0.0000 1.3772 1.2966   1.3772 0.0000 -1.2966
H9 -2.0316 -1.1730 -0.2515   -1.1730 2.0316 0.2515
H10 -1.1927 -0.6886 1.2966   -0.6886 1.1927 -1.2966
H11 2.0316 -1.1730 -0.2515   -1.1730 -2.0316 0.2515
H12 1.1927 -0.6886 1.2966   -0.6886 -1.1927 -1.2966
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3192 2.3192 1.4221 1.4221 2.7342 1.0969 1.1136 3.2599 2.6023 3.2599 2.6023
C2 2.3192 2.3192 1.4221 2.7342 1.4221 3.2599 2.6023 1.0969 1.1136 3.2599 2.6023
C3 2.3192 2.3192 2.7342 1.4221 1.4221 3.2599 2.6023 3.2599 2.6023 1.0969 1.1136
O4 1.4221 1.4221 2.7342 2.3513 2.3513 2.0401 2.0783 2.0401 2.0783 3.7035 3.1508
O5 1.4221 2.7342 1.4221 2.3513 2.3513 2.0401 2.0783 3.7035 3.1508 2.0401 2.0783
O6 2.7342 1.4221 1.4221 2.3513 2.3513 3.7035 3.1508 2.0401 2.0783 2.0401 2.0783
H7 1.0969 3.2599 3.2599 2.0401 2.0401 3.7035 1.8262 4.0633 3.6093 4.0633 3.6093
H8 1.1136 2.6023 2.6023 2.0783 2.0783 3.1508 1.8262 3.6093 2.3853 3.6093 2.3853
H9 3.2599 1.0969 3.2599 2.0401 3.7035 2.0401 4.0633 3.6093 1.8262 4.0633 3.6093
H10 2.6023 1.1136 2.6023 2.0783 3.1508 2.0783 3.6093 2.3853 1.8262 3.6093 2.3853
H11 3.2599 3.2599 1.0969 3.7035 2.0401 2.0401 4.0633 3.6093 4.0633 3.6093 1.8262
H12 2.6023 2.6023 1.1136 3.1508 2.0783 2.0783 3.6093 2.3853 3.6093 2.3853 1.8262
Maximum atom distance is 4.0633Å 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 109.254 C1 O5 C3 109.254
C2 O6 C3 109.254 O4 C1 O5 111.523
O4 C2 O6 111.523 O5 C3 O6 111.523
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.463 O4 C1 H8 109.487
O4 C2 H9 107.462 O4 C2 H10 109.487
O5 C1 H7 107.463 O5 C1 H8 109.487
O5 C3 H11 107.462 O5 C3 H12 109.487
O6 C2 H9 107.462 O6 C2 H10 109.487
O6 C3 H11 107.462 O6 C3 H12 109.487
H7 C1 H8 111.405 H9 C2 H10 111.405
H11 C3 H12 111.405

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