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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

QCISD/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3723 0.1908   1.3636 -0.1544 0.1908
C2 -1.1885 -0.6862 0.1908   -0.8155 -1.1037 0.1908
C3 1.1885 -0.6862 0.1908   -0.5481 1.2581 0.1908
O4 -1.2099 0.6985 -0.2743   0.5579 -1.2808 -0.2743
O5 1.2099 0.6985 -0.2743   0.8302 1.1236 -0.2743
O6 0.0000 -1.3970 -0.2743   -1.3882 0.1572 -0.2743
H7 0.0000 2.3708 -0.2466   2.3557 -0.2668 -0.2466
H8 0.0000 1.4099 1.2964   1.4009 -0.1587 1.2964
H9 -2.0532 -1.1854 -0.2466   -1.4089 -1.9067 -0.2466
H10 -1.2210 -0.7049 1.2964   -0.8379 -1.1339 1.2964
H11 2.0532 -1.1854 -0.2466   -0.9468 2.1735 -0.2466
H12 1.2210 -0.7049 1.2964   -0.5631 1.2926 1.2964
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3769 2.3769 1.4609 1.4609 2.8081 1.0901 1.1063 3.3089 2.6511 3.3089 2.6511
C2 2.3769 2.3769 1.4609 2.8081 1.4609 3.3089 2.6511 1.0901 1.1063 3.3089 2.6511
C3 2.3769 2.3769 2.8081 1.4609 1.4609 3.3089 2.6511 3.3089 2.6511 1.0901 1.1063
O4 1.4609 1.4609 2.8081 2.4197 2.4197 2.0642 2.1065 2.0642 2.1065 3.7679 3.2165
O5 1.4609 2.8081 1.4609 2.4197 2.4197 2.0642 2.1065 3.7679 3.2165 2.0642 2.1065
O6 2.8081 1.4609 1.4609 2.4197 2.4197 3.7679 3.2165 2.0642 2.1065 2.0642 2.1065
H7 1.0901 3.3089 3.3089 2.0642 2.0642 3.7679 1.8178 4.1064 3.6513 4.1064 3.6513
H8 1.1063 2.6511 2.6511 2.1065 2.1065 3.2165 1.8178 3.6513 2.4420 3.6513 2.4420
H9 3.3089 1.0901 3.3089 2.0642 3.7679 2.0642 4.1064 3.6513 1.8178 4.1064 3.6513
H10 2.6511 1.1063 2.6511 2.1065 3.2165 2.1065 3.6513 2.4420 1.8178 3.6513 2.4420
H11 3.3089 3.3089 1.0901 3.7679 2.0642 2.0642 4.1064 3.6513 4.1064 3.6513 1.8178
H12 2.6511 2.6511 1.1063 3.2165 2.1065 2.1065 3.6513 2.4420 3.6513 2.4420 1.8178
Maximum atom distance is 4.1064Å 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 108.886 C1 O5 C3 108.886
C2 O6 C3 108.886 O4 C1 O5 111.826
O4 C2 O6 111.826 O5 C3 O6 111.826
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.141 O4 C1 H8 109.503
O4 C2 H9 107.141 O4 C2 H10 109.503
O5 C1 H7 107.141 O5 C1 H8 109.503
O5 C3 H11 107.141 O5 C3 H12 109.503
O6 C2 H9 107.141 O6 C2 H10 109.503
O6 C3 H11 107.141 O6 C3 H12 109.503
H7 C1 H8 111.710 H9 C2 H10 111.710
H11 C3 H12 111.710

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