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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

CCSD(T)/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3247 0.1838   0.5740 1.1939 0.1838
C2 -1.1473 -0.6624 0.1838   -1.3210 -0.0998 0.1838
C3 1.1473 -0.6624 0.1838   0.7469 -1.0941 0.1838
O4 -1.1691 0.6750 -0.2712   -0.7611 1.1149 -0.2712
O5 1.1691 0.6750 -0.2712   1.3461 0.1017 -0.2712
O6 0.0000 -1.3499 -0.2712   -0.5850 -1.2166 -0.2712
H7 0.0000 2.3423 -0.2336   1.0150 2.1110 -0.2336
H8 0.0000 1.3567 1.3007   0.5879 1.2227 1.3007
H9 -2.0285 -1.1711 -0.2336   -2.3356 -0.1765 -0.2336
H10 -1.1750 -0.6784 1.3007   -1.3529 -0.1022 1.3007
H11 2.0285 -1.1711 -0.2336   1.3207 -1.9345 -0.2336
H12 1.1750 -0.6784 1.3007   0.7650 -1.1205 1.3007
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2945 2.2945 1.4128 1.4128 2.7131 1.0999 1.1174 3.2432 2.5769 3.2432 2.5769
C2 2.2945 2.2945 1.4128 2.7131 1.4128 3.2432 2.5769 1.0999 1.1174 3.2432 2.5769
C3 2.2945 2.2945 2.7131 1.4128 1.4128 3.2432 2.5769 3.2432 2.5769 1.0999 1.1174
O4 1.4128 1.4128 2.7131 2.3382 2.3382 2.0367 2.0742 2.0367 2.0742 3.6924 3.1300
O5 1.4128 2.7131 1.4128 2.3382 2.3382 2.0367 2.0742 3.6924 3.1300 2.0367 2.0742
O6 2.7131 1.4128 1.4128 2.3382 2.3382 3.6924 3.1300 2.0367 2.0742 2.0367 2.0742
H7 1.0999 3.2432 3.2432 2.0367 2.0367 3.6924 1.8236 4.0570 3.5860 4.0570 3.5860
H8 1.1174 2.5769 2.5769 2.0742 2.0742 3.1300 1.8236 3.5860 2.3499 3.5860 2.3499
H9 3.2432 1.0999 3.2432 2.0367 3.6924 2.0367 4.0570 3.5860 1.8236 4.0570 3.5860
H10 2.5769 1.1174 2.5769 2.0742 3.1300 2.0742 3.5860 2.3499 1.8236 3.5860 2.3499
H11 3.2432 3.2432 1.0999 3.6924 2.0367 2.0367 4.0570 3.5860 4.0570 3.5860 1.8236
H12 2.5769 2.5769 1.1174 3.1300 2.0742 2.0742 3.5860 2.3499 3.5860 2.3499 1.8236
Maximum atom distance is 4.0570Å 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 108.594 C1 O5 C3 108.594
C2 O6 C3 108.594 O4 C1 O5 111.685
O4 C2 O6 111.685 O5 C3 O6 111.685
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.655 O4 C1 H8 109.578
O4 C2 H9 107.655 O4 C2 H10 109.578
O5 C1 H7 107.655 O5 C1 H8 109.578
O5 C3 H11 107.655 O5 C3 H12 109.578
O6 C2 H9 107.655 O6 C2 H10 109.578
O6 C3 H11 107.655 O6 C3 H12 109.578
H7 C1 H8 110.663 H9 C2 H10 110.663
H11 C3 H12 110.663

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