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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

B3PW91/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3228 0.1794   1.3228 -0.0000 0.1794
C2 -1.1456 -0.6614 0.1794   -0.6614 -1.1456 0.1794
C3 1.1456 -0.6614 0.1794   -0.6614 1.1456 0.1794
O4 -1.1621 0.6710 -0.2649   0.6710 -1.1621 -0.2649
O5 1.1621 0.6710 -0.2649   0.6710 1.1621 -0.2649
O6 0.0000 -1.3419 -0.2649   -1.3419 0.0000 -0.2649
H7 0.0000 2.3320 -0.2498   2.3320 0.0000 -0.2498
H8 0.0000 1.3739 1.2928   1.3739 -0.0000 1.2928
H9 -2.0195 -1.1660 -0.2498   -1.1660 -2.0195 -0.2498
H10 -1.1898 -0.6870 1.2928   -0.6870 -1.1898 1.2928
H11 2.0195 -1.1660 -0.2498   -1.1660 2.0195 -0.2498
H12 1.1898 -0.6870 1.2928   -0.6870 1.1898 1.2928
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2912 2.2912 1.4046 1.4046 2.7015 1.0966 1.1146 3.2337 2.5874 3.2337 2.5874
C2 2.2912 2.2912 1.4046 2.7015 1.4046 3.2337 2.5874 1.0966 1.1146 3.2337 2.5874
C3 2.2912 2.2912 2.7015 1.4046 1.4046 3.2337 2.5874 3.2337 2.5874 1.0966 1.1146
O4 1.4046 1.4046 2.7015 2.3243 2.3243 2.0272 2.0667 2.0272 2.0667 3.6739 3.1309
O5 1.4046 2.7015 1.4046 2.3243 2.3243 2.0272 2.0667 3.6739 3.1309 2.0272 2.0667
O6 2.7015 1.4046 1.4046 2.3243 2.3243 3.6739 3.1309 2.0272 2.0667 2.0272 2.0667
H7 1.0966 3.2337 3.2337 2.0272 2.0272 3.6739 1.8159 4.0391 3.5929 4.0391 3.5929
H8 1.1146 2.5874 2.5874 2.0667 2.0667 3.1309 1.8159 3.5929 2.3797 3.5929 2.3797
H9 3.2337 1.0966 3.2337 2.0272 3.6739 2.0272 4.0391 3.5929 1.8159 4.0391 3.5929
H10 2.5874 1.1146 2.5874 2.0667 3.1309 2.0667 3.5929 2.3797 1.8159 3.5929 2.3797
H11 3.2337 3.2337 1.0966 3.6739 2.0272 2.0272 4.0391 3.5929 4.0391 3.5929 1.8159
H12 2.5874 2.5874 1.1146 3.1309 2.0667 2.0667 3.5929 2.3797 3.5929 2.3797 1.8159
Maximum atom distance is 4.0391Å 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 109.296 C1 O5 C3 109.296
C2 O6 C3 109.296 O4 C1 O5 111.662
O4 C2 O6 111.662 O5 C3 O6 111.662
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.656 O4 C1 H8 109.709
O4 C2 H9 107.656 O4 C2 H10 109.709
O5 C1 H7 107.656 O5 C1 H8 109.709
O5 C3 H11 107.656 O5 C3 H12 109.709
O6 C2 H9 107.656 O6 C2 H10 109.709
O6 C3 H11 107.656 O6 C3 H12 109.709
H7 C1 H8 110.411 H9 C2 H10 110.411
H11 C3 H12 110.411

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