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

M06-2X/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3600 0.1866   1.3600 -0.0000 0.1866
C2 -1.1778 -0.6800 0.1866   -0.6800 -1.1778 0.1866
C3 1.1778 -0.6800 0.1866   -0.6800 1.1778 0.1866
O4 -1.1931 0.6889 -0.2701   0.6889 -1.1931 -0.2701
O5 1.1931 0.6889 -0.2701   0.6889 1.1931 -0.2701
O6 0.0000 -1.3777 -0.2701   -1.3777 0.0000 -0.2701
H7 0.0000 2.3547 -0.2472   2.3547 0.0000 -0.2472
H8 0.0000 1.3959 1.2881   1.3959 -0.0000 1.2881
H9 -2.0392 -1.1773 -0.2472   -1.1773 -2.0392 -0.2472
H10 -1.2089 -0.6980 1.2881   -0.6980 -1.2089 1.2881
H11 2.0392 -1.1773 -0.2472   -1.1773 2.0392 -0.2472
H12 1.2089 -0.6980 1.2881   -0.6980 1.2089 1.2881
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3557 2.3557 1.4432 1.4432 2.7756 1.0851 1.1020 3.2840 2.6287 3.2840 2.6287
C2 2.3557 2.3557 1.4432 2.7756 1.4432 3.2840 2.6287 1.0851 1.1020 3.2840 2.6287
C3 2.3557 2.3557 2.7756 1.4432 1.4432 3.2840 2.6287 3.2840 2.6287 1.0851 1.1020
O4 1.4432 1.4432 2.7756 2.3863 2.3863 2.0492 2.0860 2.0492 2.0860 3.7325 3.1813
O5 1.4432 2.7756 1.4432 2.3863 2.3863 2.0492 2.0860 3.7325 3.1813 2.0492 2.0860
O6 2.7756 1.4432 1.4432 2.3863 2.3863 3.7325 3.1813 2.0492 2.0860 2.0492 2.0860
H7 1.0851 3.2840 3.2840 2.0492 2.0492 3.7325 1.8101 4.0784 3.6245 4.0784 3.6245
H8 1.1020 2.6287 2.6287 2.0860 2.0860 3.1813 1.8101 3.6245 2.4178 3.6245 2.4178
H9 3.2840 1.0851 3.2840 2.0492 3.7325 2.0492 4.0784 3.6245 1.8101 4.0784 3.6245
H10 2.6287 1.1020 2.6287 2.0860 3.1813 2.0860 3.6245 2.4178 1.8101 3.6245 2.4178
H11 3.2840 3.2840 1.0851 3.7325 2.0492 2.0492 4.0784 3.6245 4.0784 3.6245 1.8101
H12 2.6287 2.6287 1.1020 3.1813 2.0860 2.0860 3.6245 2.4178 3.6245 2.4178 1.8101
Maximum atom distance is 4.0784Å 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 109.403 C1 O5 C3 109.403
C2 O6 C3 109.403 O4 C1 O5 111.535
O4 C2 O6 111.535 O5 C3 O6 111.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.444 O4 C1 H8 109.357
O4 C2 H9 107.444 O4 C2 H10 109.357
O5 C1 H7 107.444 O5 C1 H8 109.357
O5 C3 H11 107.444 O5 C3 H12 109.357
O6 C2 H9 107.444 O6 C2 H10 109.357
O6 C3 H11 107.444 O6 C3 H12 109.357
H7 C1 H8 111.700 H9 C2 H10 111.700
H11 C3 H12 111.700

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