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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=FULL/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4536 0.0509   1.2482 -0.7451 0.0509
C2 -1.2589 -0.7268 0.0509   -1.2694 -0.7084 0.0509
C3 1.2589 -0.7268 0.0509   0.0212 1.4535 0.0509
O4 -1.2597 0.7273 -0.0586   -0.0212 -1.4544 -0.0586
O5 1.2597 0.7273 -0.0586   1.2702 0.7088 -0.0586
O6 0.0000 -1.4545 -0.0586   -1.2489 0.7456 -0.0586
H7 0.0000 2.0842 -0.7890   1.7896 -1.0684 -0.7890
H8 0.0000 2.0030 0.9524   1.7198 -1.0267 0.9524
H9 -1.8050 -1.0421 -0.7890   -1.8200 -1.0157 -0.7890
H10 -1.7346 -1.0015 0.9524   -1.7491 -0.9761 0.9524
H11 1.8050 -1.0421 -0.7890   0.0304 2.0840 -0.7890
H12 1.7346 -1.0015 0.9524   0.0292 2.0028 0.9524
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5178 2.5178 1.4582 1.4582 2.9103 1.0503 1.0557 3.1925 3.1384 3.1925 3.1384
C2 2.5178 2.5178 1.4582 2.9103 1.4582 3.1925 3.1384 1.0503 1.0557 3.1925 3.1384
C3 2.5178 2.5178 2.9103 1.4582 1.4582 3.1925 3.1384 3.1925 3.1384 1.0503 1.0557
O4 1.4582 1.4582 2.9103 2.5194 2.5194 1.9904 2.0582 1.9904 2.0582 3.6134 3.6023
O5 1.4582 2.9103 1.4582 2.5194 2.5194 1.9904 2.0582 3.6134 3.6023 1.9904 2.0582
O6 2.9103 1.4582 1.4582 2.5194 2.5194 3.6134 3.6023 1.9904 2.0582 1.9904 2.0582
H7 1.0503 3.1925 3.1925 1.9904 1.9904 3.6134 1.7433 3.6100 3.9450 3.6100 3.9450
H8 1.0557 3.1384 3.1384 2.0582 2.0582 3.6023 1.7433 3.9450 3.4692 3.9450 3.4692
H9 3.1925 1.0503 3.1925 1.9904 3.6134 1.9904 3.6100 3.9450 1.7433 3.6100 3.9450
H10 3.1384 1.0557 3.1384 2.0582 3.6023 2.0582 3.9450 3.4692 1.7433 3.9450 3.4692
H11 3.1925 3.1925 1.0503 3.6134 1.9904 1.9904 3.6100 3.9450 3.6100 3.9450 1.7433
H12 3.1384 3.1384 1.0557 3.6023 2.0582 2.0582 3.9450 3.4692 3.9450 3.4692 1.7433
Maximum atom distance is 3.9450Å between atoms H7 and H10.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 119.381 C1 O5 C3 119.381
C2 O6 C3 119.381 O4 C1 O5 119.503
O4 C2 O6 119.503 O5 C3 O6 119.503
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 103.830 O4 C1 H8 108.863
O4 C2 H9 103.830 O4 C2 H10 108.863
O5 C1 H7 103.830 O5 C1 H8 108.863
O5 C3 H11 103.830 O5 C3 H12 108.863
O6 C2 H9 103.829 O6 C2 H10 108.863
O6 C3 H11 103.829 O6 C3 H12 108.863
H7 C1 H8 111.745 H9 C2 H10 111.745
H11 C3 H12 111.745

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