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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

MP3=FULL/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3249 0.1816   0.0000 -1.3249 -0.1816
C2 -1.1474 -0.6624 0.1816   -1.1474 0.6624 -0.1816
C3 1.1474 -0.6624 0.1816   1.1474 0.6624 -0.1816
O4 -1.1619 0.6708 -0.2661   -1.1619 -0.6708 0.2661
O5 1.1619 0.6708 -0.2661   1.1619 -0.6708 0.2661
O6 0.0000 -1.3416 -0.2661   -0.0000 1.3416 0.2661
H7 0.0000 2.3222 -0.2394   0.0000 -2.3222 0.2394
H8 0.0000 1.3662 1.2792   0.0000 -1.3662 -1.2792
H9 -2.0111 -1.1611 -0.2394   -2.0111 1.1611 0.2394
H10 -1.1831 -0.6831 1.2792   -1.1831 0.6831 -1.2792
H11 2.0111 -1.1611 -0.2394   2.0111 1.1611 0.2394
H12 1.1831 -0.6831 1.2792   1.1831 0.6831 -1.2792
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.2947 2.2947 1.4065 1.4065 2.7038 1.0826 1.0984 3.2252 2.5761 3.2252 2.5761
C2 2.2947 2.2947 1.4065 2.7038 1.4065 3.2252 2.5761 1.0826 1.0984 3.2252 2.5761
C3 2.2947 2.2947 2.7038 1.4065 1.4065 3.2252 2.5761 3.2252 2.5761 1.0826 1.0984
O4 1.4065 1.4065 2.7038 2.3237 2.3237 2.0193 2.0546 2.0194 2.0546 3.6639 3.1177
O5 1.4065 2.7038 1.4065 2.3237 2.3237 2.0193 2.0546 3.6639 3.1177 2.0194 2.0546
O6 2.7038 1.4065 1.4065 2.3237 2.3237 3.6639 3.1177 2.0194 2.0546 2.0194 2.0546
H7 1.0826 3.2252 3.2252 2.0193 2.0193 3.6639 1.7945 4.0222 3.5690 4.0222 3.5690
H8 1.0984 2.5761 2.5761 2.0546 2.0546 3.1177 1.7945 3.5690 2.3662 3.5690 2.3662
H9 3.2252 1.0826 3.2252 2.0194 3.6639 2.0194 4.0222 3.5690 1.7945 4.0222 3.5690
H10 2.5761 1.0984 2.5761 2.0546 3.1177 2.0546 3.5690 2.3662 1.7945 3.5690 2.3662
H11 3.2252 3.2252 1.0826 3.6639 2.0194 2.0194 4.0222 3.5690 4.0222 3.5690 1.7945
H12 2.5761 2.5761 1.0984 3.1177 2.0546 2.0546 3.5690 2.3662 3.5690 2.3662 1.7945
Maximum atom distance is 4.0222Å 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 109.330 C1 O5 C3 109.330
C2 O6 C3 109.330 O4 C1 O5 111.396
O4 C2 O6 111.396 O5 C3 O6 111.396
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.737 O4 C1 H8 109.607
O4 C2 H9 107.737 O4 C2 H10 109.607
O5 C1 H7 107.737 O5 C1 H8 109.607
O5 C3 H11 107.737 O5 C3 H12 109.607
O6 C2 H9 107.737 O6 C2 H10 109.607
O6 C3 H11 107.737 O6 C3 H12 109.607
H7 C1 H8 110.732 H9 C2 H10 110.732
H11 C3 H12 110.732

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