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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

B97D3/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.3327 0.1822   1.1331 -0.7015 0.1822
C2 -1.1541 -0.6663 0.1822   -1.1741 -0.6306 0.1822
C3 1.1541 -0.6663 0.1822   0.0409 1.3321 0.1822
O4 -1.1738 0.6777 -0.2669   -0.0416 -1.3548 -0.2669
O5 1.1738 0.6777 -0.2669   1.1941 0.6414 -0.2669
O6 0.0000 -1.3554 -0.2669   -1.1525 0.7134 -0.2669
H7 0.0000 2.3352 -0.2490   1.9855 -1.2291 -0.2490
H8 0.0000 1.3740 1.2910   1.1683 -0.7232 1.2910
H9 -2.0223 -1.1676 -0.2490   -2.0572 -1.1050 -0.2490
H10 -1.1899 -0.6870 1.2910   -1.2105 -0.6502 1.2910
H11 2.0223 -1.1676 -0.2490   0.0717 2.3341 -0.2490
H12 1.1899 -0.6870 1.2910   0.0422 1.3734 1.2910
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3083 2.3083 1.4172 1.4172 2.7253 1.0913 1.1096 3.2445 2.5932 3.2445 2.5932
C2 2.3083 2.3083 1.4172 2.7254 1.4172 3.2445 2.5932 1.0913 1.1096 3.2445 2.5932
C3 2.3083 2.3083 2.7254 1.4172 1.4172 3.2445 2.5932 3.2445 2.5932 1.0913 1.1096
O4 1.4172 1.4172 2.7254 2.3477 2.3477 2.0311 2.0711 2.0311 2.0711 3.6906 3.1427
O5 1.4172 2.7254 1.4172 2.3477 2.3477 2.0311 2.0711 3.6906 3.1427 2.0311 2.0711
O6 2.7253 1.4172 1.4172 2.3477 2.3477 3.6906 3.1427 2.0311 2.0711 2.0311 2.0711
H7 1.0913 3.2445 3.2445 2.0311 2.0311 3.6906 1.8153 4.0446 3.5946 4.0446 3.5946
H8 1.1096 2.5932 2.5932 2.0711 2.0711 3.1427 1.8153 3.5946 2.3799 3.5946 2.3799
H9 3.2445 1.0913 3.2445 2.0311 3.6906 2.0311 4.0446 3.5946 1.8153 4.0446 3.5946
H10 2.5932 1.1096 2.5932 2.0711 3.1427 2.0711 3.5946 2.3799 1.8153 3.5946 2.3799
H11 3.2445 3.2445 1.0913 3.6906 2.0311 2.0311 4.0446 3.5946 4.0446 3.5946 1.8153
H12 2.5932 2.5932 1.1096 3.1427 2.0711 2.0711 3.5946 2.3799 3.5946 2.3799 1.8153
Maximum atom distance is 4.0446Å 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 109.052 C1 O5 C3 109.052
C2 O6 C3 109.052 O4 C1 O5 111.842
O4 C2 O6 111.842 O5 C3 O6 111.842
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.421 O4 C1 H8 109.501
O4 C2 H9 107.421 O4 C2 H10 109.501
O5 C1 H7 107.421 O5 C1 H8 109.501
O5 C3 H11 107.421 O5 C3 H12 109.501
O6 C2 H9 107.421 O6 C2 H10 109.501
O6 C3 H11 107.421 O6 C3 H12 109.501
H7 C1 H8 111.137 H9 C2 H10 111.137
H11 C3 H12 111.137

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