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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

HSEh1PBE/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3202 0.1778   1.3202 0.0000 -0.1778
C2 -1.1433 -0.6601 0.1778   -0.6601 1.1433 -0.1778
C3 1.1433 -0.6601 0.1778   -0.6601 -1.1433 -0.1778
O4 -1.1552 0.6670 -0.2627   0.6670 1.1552 0.2627
O5 1.1552 0.6670 -0.2627   0.6670 -1.1552 0.2627
O6 0.0000 -1.3339 -0.2627   -1.3339 -0.0000 0.2627
H7 0.0000 2.3212 -0.2460   2.3212 -0.0000 0.2460
H8 0.0000 1.3636 1.2810   1.3636 0.0000 -1.2810
H9 -2.0102 -1.1606 -0.2460   -1.1606 2.0102 0.2460
H10 -1.1809 -0.6818 1.2810   -0.6818 1.1809 -1.2810
H11 2.0102 -1.1606 -0.2460   -1.1606 -2.0102 0.2460
H12 1.1809 -0.6818 1.2810   -0.6818 -1.1809 -1.2810
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2867 2.2867 1.3983 1.3983 2.6904 1.0870 1.1040 3.2210 2.5728 3.2210 2.5728
C2 2.2867 2.2867 1.3983 2.6904 1.3983 3.2210 2.5728 1.0870 1.1040 3.2210 2.5728
C3 2.2867 2.2867 2.6904 1.3983 1.3983 3.2210 2.5728 3.2210 2.5728 1.0870 1.1040
O4 1.3983 1.3983 2.6904 2.3104 2.3104 2.0177 2.0501 2.0177 2.0501 3.6552 3.1080
O5 1.3983 2.6904 1.3983 2.3104 2.3104 2.0177 2.0501 3.6552 3.1080 2.0177 2.0501
O6 2.6904 1.3983 1.3983 2.3104 2.3104 3.6552 3.1080 2.0177 2.0501 2.0177 2.0501
H7 1.0870 3.2210 3.2210 2.0177 2.0177 3.6552 1.8024 4.0204 3.5699 4.0204 3.5699
H8 1.1040 2.5728 2.5728 2.0501 2.0501 3.1080 1.8024 3.5699 2.3618 3.5699 2.3618
H9 3.2210 1.0870 3.2210 2.0177 3.6552 2.0177 4.0204 3.5699 1.8024 4.0204 3.5699
H10 2.5728 1.1040 2.5728 2.0501 3.1080 2.0501 3.5699 2.3618 1.8024 3.5699 2.3618
H11 3.2210 3.2210 1.0870 3.6552 2.0177 2.0177 4.0204 3.5699 4.0204 3.5699 1.8024
H12 2.5728 2.5728 1.1040 3.1080 2.0501 2.0501 3.5699 2.3618 3.5699 2.3618 1.8024
Maximum atom distance is 4.0204Å 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 109.701 C1 O5 C3 109.701
C2 O6 C3 109.701 O4 C1 O5 111.410
O4 C2 O6 111.410 O5 C3 O6 111.410
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.901 O4 C1 H8 109.459
O4 C2 H9 107.901 O4 C2 H10 109.459
O5 C1 H7 107.901 O5 C1 H8 109.459
O5 C3 H11 107.901 O5 C3 H12 109.459
O6 C2 H9 107.901 O6 C2 H10 109.459
O6 C3 H11 107.901 O6 C3 H12 109.459
H7 C1 H8 110.696 H9 C2 H10 110.696
H11 C3 H12 110.696

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