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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=FULL/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3199 0.1809   1.3199 0.0000 -0.1809
C2 -1.1430 -0.6599 0.1809   -0.6599 1.1430 -0.1809
C3 1.1430 -0.6599 0.1809   -0.6599 -1.1430 -0.1809
O4 -1.1564 0.6676 -0.2658   0.6676 1.1564 0.2658
O5 1.1564 0.6676 -0.2658   0.6676 -1.1564 0.2658
O6 0.0000 -1.3353 -0.2658   -1.3353 -0.0000 0.2658
H7 0.0000 2.3175 -0.2361   2.3175 -0.0000 0.2361
H8 0.0000 1.3544 1.2775   1.3544 0.0000 -1.2775
H9 -2.0070 -1.1588 -0.2361   -1.1588 2.0070 0.2361
H10 -1.1729 -0.6772 1.2775   -0.6772 1.1729 -1.2775
H11 2.0070 -1.1588 -0.2361   -1.1588 -2.0070 0.2361
H12 1.1729 -0.6772 1.2775   -0.6772 -1.1729 -1.2775
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2861 2.2861 1.4008 1.4008 2.6925 1.0813 1.0972 3.2165 2.5625 3.2165 2.5625
C2 2.2861 2.2861 1.4008 2.6925 1.4008 3.2165 2.5625 1.0813 1.0972 3.2165 2.5625
C3 2.2861 2.2861 2.6925 1.4008 1.4008 3.2165 2.5625 3.2165 2.5625 1.0813 1.0972
O4 1.4008 1.4008 2.6925 2.3128 2.3128 2.0150 2.0472 2.0150 2.0472 3.6529 3.1010
O5 1.4008 2.6925 1.4008 2.3128 2.3128 2.0150 2.0472 3.6529 3.1010 2.0150 2.0472
O6 2.6925 1.4008 1.4008 2.3128 2.3128 3.6529 3.1010 2.0150 2.0472 2.0150 2.0472
H7 1.0813 3.2165 3.2165 2.0150 2.0150 3.6529 1.7940 4.0141 3.5546 4.0141 3.5546
H8 1.0972 2.5625 2.5625 2.0472 2.0472 3.1010 1.7940 3.5546 2.3459 3.5546 2.3459
H9 3.2165 1.0813 3.2165 2.0150 3.6529 2.0150 4.0141 3.5546 1.7940 4.0141 3.5546
H10 2.5625 1.0972 2.5625 2.0472 3.1010 2.0472 3.5546 2.3459 1.7940 3.5546 2.3459
H11 3.2165 3.2165 1.0813 3.6529 2.0150 2.0150 4.0141 3.5546 4.0141 3.5546 1.7940
H12 2.5625 2.5625 1.0972 3.1010 2.0472 2.0472 3.5546 2.3459 3.5546 2.3459 1.7940
Maximum atom distance is 4.0141Å 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 109.373 C1 O5 C3 109.373
C2 O6 C3 109.373 O4 C1 O5 111.285
O4 C2 O6 111.285 O5 C3 O6 111.285
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.857 O4 C1 H8 109.475
O4 C2 H9 107.857 O4 C2 H10 109.475
O5 C1 H7 107.857 O5 C1 H8 109.475
O5 C3 H11 107.857 O5 C3 H12 109.475
O6 C2 H9 107.857 O6 C2 H10 109.475
O6 C3 H11 107.857 O6 C3 H12 109.475
H7 C1 H8 110.877 H9 C2 H10 110.877
H11 C3 H12 110.877

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