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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

MP2/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4579 0.0510   1.4579 -0.0000 0.0510
C2 -1.2626 -0.7289 0.0510   -0.7289 -1.2626 0.0510
C3 1.2626 -0.7289 0.0510   -0.7289 1.2626 0.0510
O4 -1.2630 0.7292 -0.0587   0.7292 -1.2630 -0.0587
O5 1.2630 0.7292 -0.0587   0.7292 1.2630 -0.0587
O6 0.0000 -1.4584 -0.0587   -1.4584 0.0000 -0.0587
H7 0.0000 2.0906 -0.7931   2.0906 0.0000 -0.7931
H8 0.0000 2.0104 0.9564   2.0104 -0.0000 0.9564
H9 -1.8106 -1.0453 -0.7931   -1.0453 -1.8106 -0.7931
H10 -1.7410 -1.0052 0.9564   -1.0052 -1.7410 0.9564
H11 1.8106 -1.0453 -0.7931   -1.0453 1.8106 -0.7931
H12 1.7410 -1.0052 0.9564   -1.0052 1.7410 0.9564
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5251 2.5251 1.4623 1.4623 2.9184 1.0549 1.0607 3.2026 3.1492 3.2026 3.1492
C2 2.5251 2.5251 1.4623 2.9184 1.4623 3.2026 3.1492 1.0549 1.0607 3.2026 3.1492
C3 2.5251 2.5251 2.9184 1.4623 1.4623 3.2026 3.1492 3.2026 3.1492 1.0549 1.0607
O4 1.4623 1.4623 2.9184 2.5261 2.5261 1.9970 2.0657 1.9970 2.0657 3.6243 3.6143
O5 1.4623 2.9184 1.4623 2.5261 2.5261 1.9970 2.0657 3.6243 3.6143 1.9970 2.0657
O6 2.9184 1.4623 1.4623 2.5261 2.5261 3.6243 3.6143 1.9970 2.0657 1.9970 2.0657
H7 1.0549 3.2026 3.2026 1.9970 1.9970 3.6243 1.7513 3.6211 3.9593 3.6211 3.9593
H8 1.0607 3.1492 3.1492 2.0657 2.0657 3.6143 1.7513 3.9593 3.4820 3.9593 3.4820
H9 3.2026 1.0549 3.2026 1.9970 3.6243 1.9970 3.6211 3.9593 1.7513 3.6211 3.9593
H10 3.1492 1.0607 3.1492 2.0657 3.6143 2.0657 3.9593 3.4820 1.7513 3.9593 3.4820
H11 3.2026 3.2026 1.0549 3.6243 1.9970 1.9970 3.6211 3.9593 3.6211 3.9593 1.7513
H12 3.1492 3.1492 1.0607 3.6143 2.0657 2.0657 3.9593 3.4820 3.9593 3.4820 1.7513
Maximum atom distance is 3.9593Å between atoms H9 and H12.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 119.407 C1 O5 C3 119.407
C2 O6 C3 119.407 O4 C1 O5 119.480
O4 C2 O6 119.480 O5 C3 O6 119.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 103.822 O4 C1 H8 108.879
O4 C2 H9 103.822 O4 C2 H10 108.879
O5 C1 H7 103.822 O5 C1 H8 108.879
O5 C3 H11 103.822 O5 C3 H12 108.879
O6 C2 H9 103.822 O6 C2 H10 108.879
O6 C3 H11 103.822 O6 C3 H12 108.879
H7 C1 H8 111.752 H9 C2 H10 111.752
H11 C3 H12 111.752

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