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

QCISD/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3211 0.1825   -0.0000 -1.3211 -0.1825
C2 -1.1441 -0.6605 0.1825   -1.1441 0.6605 -0.1825
C3 1.1441 -0.6605 0.1825   1.1441 0.6605 -0.1825
O4 -1.1621 0.6709 -0.2680   -1.1621 -0.6709 0.2680
O5 1.1621 0.6709 -0.2680   1.1621 -0.6709 0.2680
O6 0.0000 -1.3419 -0.2680   0.0000 1.3419 0.2680
H7 0.0000 2.3252 -0.2381   -0.0000 -2.3252 0.2381
H8 0.0000 1.3546 1.2875   -0.0000 -1.3546 -1.2875
H9 -2.0137 -1.1626 -0.2381   -2.0137 1.1626 0.2381
H10 -1.1731 -0.6773 1.2875   -1.1731 0.6773 -1.2875
H11 2.0137 -1.1626 -0.2381   2.0137 1.1626 0.2381
H12 1.1731 -0.6773 1.2875   1.1731 0.6773 -1.2875
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2882 2.2882 1.4057 1.4057 2.7008 1.0886 1.1055 3.2249 2.5672 3.2249 2.5672
C2 2.2882 2.2882 1.4057 2.7008 1.4057 3.2249 2.5672 1.0886 1.1055 3.2249 2.5672
C3 2.2882 2.2882 2.7008 1.4057 1.4057 3.2249 2.5672 3.2249 2.5672 1.0886 1.1055
O4 1.4057 1.4057 2.7008 2.3242 2.3242 2.0218 2.0585 2.0218 2.0585 3.6672 3.1129
O5 1.4057 2.7008 1.4057 2.3242 2.3242 2.0218 2.0585 3.6672 3.1129 2.0218 2.0585
O6 2.7008 1.4057 1.4057 2.3242 2.3242 3.6672 3.1129 2.0218 2.0585 2.0218 2.0585
H7 1.0886 3.2249 3.2249 2.0218 2.0218 3.6672 1.8082 4.0273 3.5662 4.0273 3.5662
H8 1.1055 2.5672 2.5672 2.0585 2.0585 3.1129 1.8082 3.5662 2.3462 3.5662 2.3462
H9 3.2249 1.0886 3.2249 2.0218 3.6672 2.0218 4.0273 3.5662 1.8082 4.0273 3.5662
H10 2.5672 1.1055 2.5672 2.0585 3.1129 2.0585 3.5662 2.3462 1.8082 3.5662 2.3462
H11 3.2249 3.2249 1.0886 3.6672 2.0218 2.0218 4.0273 3.5662 4.0273 3.5662 1.8082
H12 2.5672 2.5672 1.1055 3.1129 2.0585 2.0585 3.5662 2.3462 3.5662 2.3462 1.8082
Maximum atom distance is 4.0273Å 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 108.950 C1 O5 C3 108.950
C2 O6 C3 108.950 O4 C1 O5 111.517
O4 C2 O6 111.517 O5 C3 O6 111.517
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.623 O4 C1 H8 109.533
O4 C2 H9 107.623 O4 C2 H10 109.533
O5 C1 H7 107.623 O5 C1 H8 109.533
O5 C3 H11 107.623 O5 C3 H12 109.533
O6 C2 H9 107.623 O6 C2 H10 109.533
O6 C3 H11 107.623 O6 C3 H12 109.533
H7 C1 H8 110.992 H9 C2 H10 110.992
H11 C3 H12 110.992

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