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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

B3PW91/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3230 0.1789   -0.0000 1.3230 0.1789
C2 -1.1458 -0.6615 0.1789   -1.1458 -0.6615 0.1789
C3 1.1458 -0.6615 0.1789   1.1458 -0.6615 0.1789
O4 -1.1604 0.6700 -0.2637   -1.1604 0.6700 -0.2637
O5 1.1604 0.6700 -0.2637   1.1604 0.6700 -0.2637
O6 0.0000 -1.3399 -0.2637   0.0000 -1.3399 -0.2637
H7 0.0000 2.3239 -0.2458   -0.0000 2.3239 -0.2458
H8 0.0000 1.3681 1.2821   -0.0000 1.3681 1.2821
H9 -2.0126 -1.1620 -0.2458   -2.0126 -1.1619 -0.2458
H10 -1.1848 -0.6840 1.2821   -1.1848 -0.6840 1.2821
H11 2.0126 -1.1620 -0.2458   2.0126 -1.1619 -0.2458
H12 1.1848 -0.6840 1.2821   1.1848 -0.6840 1.2821
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2915 2.2915 1.4032 1.4032 2.6995 1.0873 1.1041 3.2258 2.5786 3.2258 2.5786
C2 2.2915 2.2915 1.4032 2.6995 1.4032 3.2258 2.5786 1.0873 1.1041 3.2258 2.5786
C3 2.2915 2.2915 2.6995 1.4032 1.4032 3.2258 2.5786 3.2258 2.5786 1.0873 1.1041
O4 1.4032 1.4032 2.6995 2.3208 2.3208 2.0205 2.0551 2.0205 2.0551 3.6638 3.1181
O5 1.4032 2.6995 1.4032 2.3208 2.3208 2.0205 2.0551 3.6638 3.1181 2.0205 2.0551
O6 2.6995 1.4032 1.4032 2.3208 2.3208 3.6638 3.1181 2.0205 2.0551 2.0205 2.0551
H7 1.0873 3.2258 3.2258 2.0205 2.0205 3.6638 1.8022 4.0251 3.5757 4.0251 3.5757
H8 1.1041 2.5786 2.5786 2.0551 2.0551 3.1181 1.8022 3.5757 2.3696 3.5757 2.3696
H9 3.2258 1.0873 3.2258 2.0205 3.6638 2.0205 4.0251 3.5757 1.8022 4.0251 3.5757
H10 2.5786 1.1041 2.5786 2.0551 3.1181 2.0551 3.5757 2.3696 1.8022 3.5757 2.3696
H11 3.2258 3.2258 1.0873 3.6638 2.0205 2.0205 4.0251 3.5757 4.0251 3.5757 1.8022
H12 2.5786 2.5786 1.1041 3.1181 2.0551 2.0551 3.5757 2.3696 3.5757 2.3696 1.8022
Maximum atom distance is 4.0251Å between atoms H7 and H9.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 109.480 C1 O5 C3 109.480
C2 O6 C3 109.480 O4 C1 O5 111.575
O4 C2 O6 111.575 O5 C3 O6 111.575
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.770 O4 C1 H8 109.525
O4 C2 H9 107.770 O4 C2 H10 109.525
O5 C1 H7 107.770 O5 C1 H8 109.525
O5 C3 H11 107.770 O5 C3 H12 109.525
O6 C2 H9 107.770 O6 C2 H10 109.525
O6 C3 H11 107.770 O6 C3 H12 109.525
H7 C1 H8 110.655 H9 C2 H10 110.655
H11 C3 H12 110.655

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