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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

HF/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3695 0.1701   1.3695 0.0000 -0.1701
C2 -1.1860 -0.6848 0.1701   -0.6848 1.1860 -0.1701
C3 1.1860 -0.6848 0.1701   -0.6848 -1.1860 -0.1701
O4 -1.1763 0.6791 -0.2459   0.6791 1.1763 0.2459
O5 1.1763 0.6791 -0.2459   0.6791 -1.1763 0.2459
O6 0.0000 -1.3582 -0.2459   -1.3582 -0.0000 0.2459
H7 0.0000 2.3302 -0.3051   2.3302 -0.0000 0.3051
H8 0.0000 1.4656 1.2518   1.4656 0.0000 -1.2518
H9 -2.0180 -1.1651 -0.3051   -1.1651 2.0180 0.3051
H10 -1.2692 -0.7328 1.2518   -0.7328 1.2692 -1.2518
H11 2.0180 -1.1651 -0.3051   -1.1651 -2.0180 0.3051
H12 1.2692 -0.7328 1.2518   -0.7328 -1.2692 -1.2518
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3721 2.3721 1.4260 1.4260 2.7593 1.0718 1.0859 3.2745 2.6834 3.2745 2.6834
C2 2.3721 2.3721 1.4260 2.7593 1.4260 3.2745 2.6834 1.0718 1.0859 3.2745 2.6834
C3 2.3721 2.3721 2.7593 1.4260 1.4260 3.2745 2.6834 3.2745 2.6834 1.0718 1.0859
O4 1.4260 1.4260 2.7593 2.3525 2.3525 2.0281 2.0604 2.0281 2.0604 3.6889 3.1964
O5 1.4260 2.7593 1.4260 2.3525 2.3525 2.0281 2.0604 3.6889 3.1964 2.0281 2.0604
O6 2.7593 1.4260 1.4260 2.3525 2.3525 3.6889 3.1964 2.0281 2.0604 2.0281 2.0604
H7 1.0718 3.2745 3.2745 2.0281 2.0281 3.6889 1.7808 4.0359 3.6628 4.0359 3.6628
H8 1.0859 2.6834 2.6834 2.0604 2.0604 3.1964 1.7808 3.6628 2.5384 3.6628 2.5384
H9 3.2745 1.0718 3.2745 2.0281 3.6889 2.0281 4.0359 3.6628 1.7808 4.0359 3.6628
H10 2.6834 1.0859 2.6834 2.0604 3.1964 2.0604 3.6628 2.5384 1.7808 3.6628 2.5384
H11 3.2745 3.2745 1.0718 3.6889 2.0281 2.0281 4.0359 3.6628 4.0359 3.6628 1.7808
H12 2.6834 2.6834 1.0859 3.1964 2.0604 2.0604 3.6628 2.5384 3.6628 2.5384 1.7808
Maximum atom distance is 4.0359Å 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 112.557 C1 O5 C3 112.557
C2 O6 C3 112.557 O4 C1 O5 111.154
O4 C2 O6 111.154 O5 C3 O6 111.154
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.733 O4 C1 H8 109.479
O4 C2 H9 107.733 O4 C2 H10 109.479
O5 C1 H7 107.733 O5 C1 H8 109.479
O5 C3 H11 107.733 O5 C3 H12 109.479
O6 C2 H9 107.733 O6 C2 H10 109.479
O6 C3 H11 107.733 O6 C3 H12 109.479
H7 C1 H8 111.248 H9 C2 H10 111.248
H11 C3 H12 111.248

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