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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

QCISD(T)=FULL/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3341 0.1854   0.0000 1.3341 0.1854
C2 -1.1554 -0.6671 0.1854   -1.1554 -0.6671 0.1854
C3 1.1554 -0.6671 0.1854   1.1554 -0.6671 0.1854
O4 -1.1690 0.6749 -0.2702   -1.1690 0.6749 -0.2702
O5 1.1690 0.6749 -0.2702   1.1690 0.6749 -0.2702
O6 0.0000 -1.3498 -0.2702   0.0000 -1.3498 -0.2702
H7 0.0000 2.3335 -0.2371   0.0000 2.3335 -0.2371
H8 0.0000 1.3622 1.2864   0.0000 1.3622 1.2864
H9 -2.0209 -1.1668 -0.2371   -2.0209 -1.1668 -0.2371
H10 -1.1797 -0.6811 1.2864   -1.1797 -0.6811 1.2864
H11 2.0209 -1.1668 -0.2371   2.0209 -1.1668 -0.2371
H12 1.1797 -0.6811 1.2864   1.1797 -0.6811 1.2864
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3107 2.3107 1.4173 1.4173 2.7223 1.0850 1.1014 3.2430 2.5817 3.2430 2.5817
C2 2.3107 2.3108 1.4173 2.7223 1.4173 3.2430 2.5817 1.0850 1.1014 3.2430 2.5817
C3 2.3107 2.3108 2.7223 1.4173 1.4173 3.2430 2.5817 3.2430 2.5817 1.0850 1.1014
O4 1.4173 1.4173 2.7223 2.3380 2.3380 2.0294 2.0644 2.0294 2.0644 3.6835 3.1270
O5 1.4173 2.7223 1.4173 2.3380 2.3380 2.0294 2.0644 3.6835 3.1270 2.0294 2.0644
O6 2.7223 1.4173 1.4173 2.3380 2.3380 3.6835 3.1270 2.0294 2.0644 2.0294 2.0644
H7 1.0850 3.2430 3.2430 2.0294 2.0294 3.6835 1.8068 4.0418 3.5778 4.0418 3.5778
H8 1.1014 2.5817 2.5817 2.0644 2.0644 3.1270 1.8068 3.5778 2.3593 3.5778 2.3593
H9 3.2430 1.0850 3.2430 2.0294 3.6835 2.0294 4.0418 3.5778 1.8068 4.0418 3.5778
H10 2.5817 1.1014 2.5817 2.0644 3.1270 2.0644 3.5778 2.3593 1.8068 3.5778 2.3594
H11 3.2430 3.2430 1.0850 3.6835 2.0294 2.0294 4.0418 3.5778 4.0418 3.5778 1.8068
H12 2.5817 2.5817 1.1014 3.1270 2.0644 2.0644 3.5778 2.3593 3.5778 2.3594 1.8068
Maximum atom distance is 4.0418Å 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 109.219 C1 O5 C3 109.219
C2 O6 C3 109.219 O4 C1 O5 111.143
O4 C2 O6 111.143 O5 C3 O6 111.143
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.654 O4 C1 H8 109.461
O4 C2 H9 107.654 O4 C2 H10 109.461
O5 C1 H7 107.654 O5 C1 H8 109.461
O5 C3 H11 107.654 O5 C3 H12 109.461
O6 C2 H9 107.654 O6 C2 H10 109.461
O6 C3 H11 107.654 O6 C3 H12 109.461
H7 C1 H8 111.455 H9 C2 H10 111.455
H11 C3 H12 111.455

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