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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

B2PLYP=FULL/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3264 0.1810   1.2985 -0.2708 0.1810
C2 -1.1487 -0.6632 0.1810   -0.8838 -0.9891 0.1810
C3 1.1487 -0.6632 0.1810   -0.4147 1.2599 0.1810
O4 -1.1659 0.6732 -0.2665   0.4209 -1.2788 -0.2665
O5 1.1659 0.6732 -0.2665   0.8970 1.0039 -0.2665
O6 0.0000 -1.3463 -0.2665   -1.3179 0.2749 -0.2665
H7 0.0000 2.3342 -0.2466   2.2850 -0.4766 -0.2466
H8 0.0000 1.3712 1.2923   1.3423 -0.2800 1.2923
H9 -2.0215 -1.1671 -0.2466   -1.5553 -1.7406 -0.2466
H10 -1.1875 -0.6856 1.2923   -0.9136 -1.0225 1.2923
H11 2.0215 -1.1671 -0.2466   -0.7298 2.2172 -0.2466
H12 1.1875 -0.6856 1.2923   -0.4287 1.3024 1.2923
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2974 2.2974 1.4094 1.4094 2.7099 1.0948 1.1122 3.2383 2.5871 3.2383 2.5871
C2 2.2974 2.2974 1.4094 2.7099 1.4094 3.2383 2.5871 1.0948 1.1122 3.2383 2.5871
C3 2.2974 2.2974 2.7099 1.4094 1.4094 3.2383 2.5871 3.2383 2.5871 1.0948 1.1122
O4 1.4094 1.4094 2.7099 2.3319 2.3319 2.0295 2.0679 2.0295 2.0679 3.6806 3.1328
O5 1.4094 2.7099 1.4094 2.3319 2.3319 2.0295 2.0679 3.6806 3.1328 2.0295 2.0679
O6 2.7099 1.4094 1.4094 2.3319 2.3319 3.6806 3.1328 2.0295 2.0679 2.0295 2.0679
H7 1.0948 3.2383 3.2383 2.0295 2.0295 3.6806 1.8154 4.0430 3.5913 4.0430 3.5913
H8 1.1122 2.5871 2.5871 2.0679 2.0679 3.1328 1.8154 3.5913 2.3749 3.5913 2.3749
H9 3.2383 1.0948 3.2383 2.0295 3.6806 2.0295 4.0430 3.5913 1.8154 4.0430 3.5913
H10 2.5871 1.1122 2.5871 2.0679 3.1328 2.0679 3.5913 2.3749 1.8154 3.5913 2.3749
H11 3.2383 3.2383 1.0948 3.6806 2.0295 2.0295 4.0430 3.5913 4.0430 3.5913 1.8154
H12 2.5871 2.5871 1.1122 3.1328 2.0679 2.0679 3.5913 2.3749 3.5913 2.3749 1.8154
Maximum atom distance is 4.0430Å 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 109.181 C1 O5 C3 109.181
C2 O6 C3 109.181 O4 C1 O5 111.637
O4 C2 O6 111.637 O5 C3 O6 111.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.617 O4 C1 H8 109.628
O4 C2 H9 107.617 O4 C2 H10 109.628
O5 C1 H7 107.617 O5 C1 H8 109.628
O5 C3 H11 107.617 O5 C3 H12 109.628
O6 C2 H9 107.617 O6 C2 H10 109.628
O6 C3 H11 107.617 O6 C3 H12 109.628
H7 C1 H8 110.686 H9 C2 H10 110.685
H11 C3 H12 110.685

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