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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

MP2/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.4589 0.0509   1.4589 -0.0000 -0.0509
C2 -1.2635 -0.7295 0.0509   -0.7295 1.2635 -0.0509
C3 1.2635 -0.7295 0.0509   -0.7295 -1.2635 -0.0508
O4 -1.2650 0.7303 -0.0587   0.7303 1.2650 0.0587
O5 1.2650 0.7303 -0.0587   0.7303 -1.2650 0.0587
O6 0.0000 -1.4606 -0.0587   -1.4606 0.0000 0.0587
H7 0.0000 2.0945 -0.7934   2.0945 0.0000 0.7934
H8 0.0000 2.0124 0.9576   2.0124 -0.0000 -0.9576
H9 -1.8139 -1.0472 -0.7934   -1.0472 1.8139 0.7934
H10 -1.7428 -1.0062 0.9576   -1.0062 1.7428 -0.9576
H11 1.8139 -1.0472 -0.7934   -1.0472 -1.8139 0.7934
H12 1.7428 -1.0062 0.9576   -1.0062 -1.7428 -0.9576
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.5270 2.5270 1.4639 1.4639 2.9216 1.0567 1.0623 3.2068 3.1522 3.2068 3.1522
C2 2.5270 2.5270 1.4639 2.9216 1.4639 3.2068 3.1522 1.0567 1.0623 3.2068 3.1522
C3 2.5270 2.5270 2.9216 1.4639 1.4639 3.2068 3.1522 3.2068 3.1522 1.0567 1.0623
O4 1.4639 1.4639 2.9216 2.5299 2.5299 2.0002 2.0680 2.0002 2.0680 3.6303 3.6186
O5 1.4639 2.9216 1.4639 2.5299 2.5299 2.0002 2.0680 3.6303 3.6186 2.0002 2.0680
O6 2.9216 1.4639 1.4639 2.5299 2.5299 3.6303 3.6186 2.0002 2.0680 2.0002 2.0680
H7 1.0567 3.2068 3.2068 2.0002 2.0002 3.6303 1.7529 3.6277 3.9645 3.6277 3.9645
H8 1.0623 3.1522 3.1522 2.0680 2.0680 3.6186 1.7529 3.9645 3.4855 3.9645 3.4855
H9 3.2068 1.0567 3.2068 2.0002 3.6303 2.0002 3.6277 3.9645 1.7529 3.6277 3.9645
H10 3.1522 1.0623 3.1522 2.0680 3.6186 2.0680 3.9645 3.4855 1.7529 3.9645 3.4855
H11 3.2068 3.2068 1.0567 3.6303 2.0002 2.0002 3.6277 3.9645 3.6277 3.9645 1.7529
H12 3.1522 3.1522 1.0623 3.6186 2.0680 2.0680 3.9645 3.4855 3.9645 3.4855 1.7529
Maximum atom distance is 3.9645Å between atoms H7 and H10.
picture of 1,3,5-Trioxane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O4 C2 119.332 C1 O5 C3 119.332
C2 O6 C3 119.332 O4 C1 O5 119.560
O4 C2 O6 119.560 O5 C3 O6 119.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 103.862 O4 C1 H8 108.853
O4 C2 H9 103.862 O4 C2 H10 108.853
O5 C1 H7 103.862 O5 C1 H8 108.853
O5 C3 H11 103.862 O5 C3 H12 108.853
O6 C2 H9 103.862 O6 C2 H10 108.853
O6 C3 H11 103.862 O6 C3 H12 108.853
H7 C1 H8 111.632 H9 C2 H10 111.632
H11 C3 H12 111.632

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