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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

mPW1PW91/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3196 0.1787   0.0000 -1.3196 -0.1787
C2 -1.1428 -0.6598 0.1787   -1.1428 0.6598 -0.1787
C3 1.1428 -0.6598 0.1787   1.1428 0.6598 -0.1787
O4 -1.1587 0.6690 -0.2642   -1.1587 -0.6690 0.2642
O5 1.1587 0.6690 -0.2642   1.1587 -0.6690 0.2642
O6 0.0000 -1.3379 -0.2642   -0.0000 1.3379 0.2642
H7 0.0000 2.3275 -0.2489   0.0000 -2.3275 0.2489
H8 0.0000 1.3700 1.2904   0.0000 -1.3700 -1.2904
H9 -2.0157 -1.1638 -0.2489   -2.0157 1.1638 0.2489
H10 -1.1864 -0.6850 1.2904   -1.1864 0.6850 -1.2904
H11 2.0157 -1.1638 -0.2489   2.0157 1.1638 0.2489
H12 1.1864 -0.6850 1.2904   1.1864 0.6850 -1.2904
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2856 2.2856 1.4007 1.4007 2.6942 1.0949 1.1128 3.2269 2.5811 3.2269 2.5811
C2 2.2856 2.2857 1.4007 2.6942 1.4007 3.2269 2.5811 1.0949 1.1128 3.2269 2.5811
C3 2.2856 2.2857 2.6942 1.4007 1.4007 3.2269 2.5811 3.2269 2.5811 1.0949 1.1128
O4 1.4007 1.4007 2.6942 2.3174 2.3174 2.0233 2.0617 2.0233 2.0617 3.6655 3.1224
O5 1.4007 2.6942 1.4007 2.3174 2.3174 2.0233 2.0617 3.6655 3.1224 2.0233 2.0617
O6 2.6942 1.4007 1.4007 2.3174 2.3174 3.6655 3.1224 2.0233 2.0617 2.0233 2.0617
H7 1.0949 3.2269 3.2269 2.0233 2.0233 3.6655 1.8128 4.0314 3.5850 4.0314 3.5850
H8 1.1128 2.5811 2.5811 2.0617 2.0617 3.1224 1.8128 3.5850 2.3729 3.5850 2.3729
H9 3.2269 1.0949 3.2269 2.0233 3.6655 2.0233 4.0314 3.5850 1.8128 4.0314 3.5850
H10 2.5811 1.1128 2.5811 2.0617 3.1224 2.0617 3.5850 2.3729 1.8128 3.5850 2.3729
H11 3.2269 3.2269 1.0949 3.6655 2.0233 2.0233 4.0314 3.5850 4.0314 3.5850 1.8128
H12 2.5811 2.5811 1.1128 3.1224 2.0617 2.0617 3.5850 2.3729 3.5850 2.3729 1.8128
Maximum atom distance is 4.0314Å 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 109.348 C1 O5 C3 109.348
C2 O6 C3 109.348 O4 C1 O5 111.625
O4 C2 O6 111.625 O5 C3 O6 111.625
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.706 O4 C1 H8 109.687
O4 C2 H9 107.706 O4 C2 H10 109.687
O5 C1 H7 107.706 O5 C1 H8 109.687
O5 C3 H11 107.706 O5 C3 H12 109.687
O6 C2 H9 107.706 O6 C2 H10 109.687
O6 C3 H11 107.706 O6 C3 H12 109.687
H7 C1 H8 110.395 H9 C2 H10 110.395
H11 C3 H12 110.395

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