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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/aug-cc-pVQZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3194 0.1837   1.3194 -0.0000 -0.1837
C2 -1.1426 -0.6597 0.1837   -0.6597 1.1426 -0.1837
C3 1.1426 -0.6597 0.1837   -0.6597 -1.1426 -0.1837
O4 -1.1606 0.6701 -0.2696   0.6701 1.1606 0.2696
O5 1.1606 0.6701 -0.2696   0.6701 -1.1606 0.2696
O6 0.0000 -1.3401 -0.2696   -1.3401 0.0000 0.2696
H7 0.0000 2.3207 -0.2281   2.3207 0.0000 0.2281
H8 0.0000 1.3385 1.2826   1.3385 -0.0000 -1.2826
H9 -2.0098 -1.1604 -0.2281   -1.1604 2.0098 0.2281
H10 -1.1592 -0.6693 1.2826   -0.6693 1.1592 -1.2826
H11 2.0098 -1.1604 -0.2281   -1.1604 -2.0098 0.2281
H12 1.1592 -0.6693 1.2826   -0.6693 -1.1592 -1.2826
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2852 2.2852 1.4050 1.4050 2.6978 1.0827 1.0990 3.2184 2.5507 3.2184 2.5507
C2 2.2852 2.2852 1.4050 2.6978 1.4050 3.2184 2.5507 1.0827 1.0990 3.2184 2.5507
C3 2.2852 2.2852 2.6978 1.4050 1.4050 3.2184 2.5507 3.2184 2.5507 1.0827 1.0990
O4 1.4050 1.4050 2.6978 2.3211 2.3211 2.0183 2.0501 2.0183 2.0501 3.6611 3.0958
O5 1.4050 2.6978 1.4050 2.3211 2.3211 2.0183 2.0501 3.6611 3.0958 2.0183 2.0501
O6 2.6978 1.4050 1.4050 2.3211 2.3211 3.6611 3.0958 2.0183 2.0501 2.0183 2.0501
H7 1.0827 3.2184 3.2184 2.0183 2.0183 3.6611 1.8019 4.0196 3.5449 4.0196 3.5449
H8 1.0990 2.5507 2.5507 2.0501 2.0501 3.0958 1.8019 3.5449 2.3184 3.5449 2.3184
H9 3.2184 1.0827 3.2184 2.0183 3.6611 2.0183 4.0196 3.5449 1.8019 4.0196 3.5449
H10 2.5507 1.0990 2.5507 2.0501 3.0958 2.0501 3.5449 2.3184 1.8019 3.5449 2.3184
H11 3.2184 3.2184 1.0827 3.6611 2.0183 2.0183 4.0196 3.5449 4.0196 3.5449 1.8019
H12 2.5507 2.5507 1.0990 3.0958 2.0501 2.0501 3.5449 2.3184 3.5449 2.3184 1.8019
Maximum atom distance is 4.0196Å 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 108.832 C1 O5 C3 108.832
C2 O6 C3 108.832 O4 C1 O5 111.388
O4 C2 O6 111.388 O5 C3 O6 111.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.742 O4 C1 H8 109.305
O4 C2 H9 107.742 O4 C2 H10 109.305
O5 C1 H7 107.742 O5 C1 H8 109.305
O5 C3 H11 107.742 O5 C3 H12 109.305
O6 C2 H9 107.742 O6 C2 H10 109.305
O6 C3 H11 107.742 O6 C3 H12 109.305
H7 C1 H8 111.357 H9 C2 H10 111.357
H11 C3 H12 111.357

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