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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

MP2/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3198 0.1839   0.0000 -1.3198 -0.1839
C2 -1.1430 -0.6599 0.1839   -1.1430 0.6599 -0.1839
C3 1.1430 -0.6599 0.1839   1.1430 0.6599 -0.1839
O4 -1.1673 0.6739 -0.2714   -1.1673 -0.6739 0.2714
O5 1.1673 0.6739 -0.2714   1.1673 -0.6739 0.2714
O6 0.0000 -1.3479 -0.2714   -0.0000 1.3479 0.2714
H7 0.0000 2.3355 -0.2295   0.0000 -2.3355 0.2295
H8 0.0000 1.3475 1.2978   0.0000 -1.3475 -1.2978
H9 -2.0226 -1.1678 -0.2295   -2.0226 1.1678 0.2295
H10 -1.1670 -0.6737 1.2978   -1.1670 0.6737 -1.2978
H11 2.0226 -1.1678 -0.2295   2.0226 1.1678 0.2295
H12 1.1670 -0.6737 1.2978   1.1670 0.6737 -1.2978
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2859 2.2859 1.4096 1.4096 2.7062 1.0967 1.1142 3.2326 2.5645 3.2326 2.5645
C2 2.2859 2.2859 1.4096 2.7062 1.4096 3.2326 2.5645 1.0967 1.1142 3.2326 2.5645
C3 2.2859 2.2859 2.7062 1.4096 1.4096 3.2326 2.5645 3.2326 2.5645 1.0967 1.1142
O4 1.4096 1.4096 2.7062 2.3346 2.3346 2.0311 2.0685 2.0311 2.0685 3.6836 3.1189
O5 1.4096 2.7062 1.4096 2.3346 2.3346 2.0311 2.0685 3.6836 3.1189 2.0311 2.0685
O6 2.7062 1.4096 1.4096 2.3346 2.3346 3.6836 3.1189 2.0311 2.0685 2.0311 2.0685
H7 1.0967 3.2326 3.2326 2.0311 2.0311 3.6836 1.8190 4.0453 3.5707 4.0453 3.5707
H8 1.1142 2.5645 2.5645 2.0685 2.0685 3.1189 1.8190 3.5707 2.3339 3.5707 2.3339
H9 3.2326 1.0967 3.2326 2.0311 3.6836 2.0311 4.0453 3.5707 1.8190 4.0453 3.5707
H10 2.5645 1.1142 2.5645 2.0685 3.1189 2.0685 3.5707 2.3339 1.8190 3.5707 2.3339
H11 3.2326 3.2326 1.0967 3.6836 2.0311 2.0311 4.0453 3.5707 4.0453 3.5707 1.8190
H12 2.5645 2.5645 1.1142 3.1189 2.0685 2.0685 3.5707 2.3339 3.5707 2.3339 1.8190
Maximum atom distance is 4.0453Å 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 108.355 C1 O5 C3 108.355
C2 O6 C3 108.355 O4 C1 O5 111.810
O4 C2 O6 111.810 O5 C3 O6 111.810
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.615 O4 C1 H8 109.530
O4 C2 H9 107.615 O4 C2 H10 109.530
O5 C1 H7 107.615 O5 C1 H8 109.530
O5 C3 H11 107.615 O5 C3 H12 109.530
O6 C2 H9 107.615 O6 C2 H10 109.530
O6 C3 H11 107.615 O6 C3 H12 109.530
H7 C1 H8 110.719 H9 C2 H10 110.719
H11 C3 H12 110.719

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