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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=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 1.3831 0.1894   0.0000 -1.3831 -0.1894
C2 -1.1978 -0.6916 0.1894   -1.1978 0.6916 -0.1894
C3 1.1978 -0.6916 0.1894   1.1978 0.6916 -0.1894
O4 -1.2092 0.6981 -0.2705   -1.2092 -0.6981 0.2705
O5 1.2092 0.6981 -0.2705   1.2092 -0.6981 0.2705
O6 0.0000 -1.3962 -0.2705   -0.0000 1.3962 0.2705
H7 0.0000 2.3701 -0.2660   0.0000 -2.3701 0.2660
H8 0.0000 1.4271 1.2937   0.0000 -1.4271 -1.2937
H9 -2.0526 -1.1851 -0.2660   -2.0526 1.1851 0.2660
H10 -1.2359 -0.7135 1.2937   -1.2359 0.7135 -1.2937
H11 2.0526 -1.1851 -0.2660   2.0526 1.1851 0.2660
H12 1.2359 -0.7135 1.2937   1.2359 0.7135 -1.2937
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 O6 H7 H8 H9 H10 H11 H12
C1 2.3956 2.3956 1.4639 1.4639 2.8172 1.0870 1.1051 3.3191 2.6726 3.3191 2.6726
C2 2.3956 2.3956 1.4639 2.8172 1.4639 3.3191 2.6726 1.0870 1.1051 3.3191 2.6726
C3 2.3956 2.3956 2.8172 1.4639 1.4639 3.3191 2.6726 3.3191 2.6726 1.0870 1.1051
O4 1.4639 1.4639 2.8172 2.4183 2.4183 2.0634 2.1072 2.0634 2.1072 3.7664 3.2276
O5 1.4639 2.8172 1.4639 2.4183 2.4183 2.0634 2.1072 3.7664 3.2276 2.0634 2.1072
O6 2.8172 1.4639 1.4639 2.4183 2.4183 3.7664 3.2276 2.0634 2.1072 2.0634 2.1072
H7 1.0870 3.3191 3.3191 2.0634 2.0634 3.7664 1.8226 4.1052 3.6700 4.1052 3.6700
H8 1.1051 2.6726 2.6726 2.1072 2.1072 3.2276 1.8226 3.6700 2.4718 3.6700 2.4718
H9 3.3191 1.0870 3.3191 2.0634 3.7664 2.0634 4.1052 3.6700 1.8226 4.1052 3.6700
H10 2.6726 1.1051 2.6726 2.1072 3.2276 2.1072 3.6700 2.4718 1.8226 3.6700 2.4718
H11 3.3191 3.3191 1.0870 3.7664 2.0634 2.0634 4.1052 3.6700 4.1052 3.6700 1.8226
H12 2.6726 2.6726 1.1051 3.2276 2.1072 2.1072 3.6700 2.4718 3.6700 2.4718 1.8226
Maximum atom distance is 4.1052Å 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 109.821 C1 O5 C3 109.821
C2 O6 C3 109.821 O4 C1 O5 111.382
O4 C2 O6 111.382 O5 C3 O6 111.382
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O4 C1 H7 107.051 O4 C1 H8 109.426
O4 C2 H9 107.051 O4 C2 H10 109.426
O5 C1 H7 107.051 O5 C1 H8 109.426
O5 C3 H11 107.051 O5 C3 H12 109.426
O6 C2 H9 107.051 O6 C2 H10 109.426
O6 C3 H11 107.051 O6 C3 H12 109.426
H7 C1 H8 112.492 H9 C2 H10 112.492
H11 C3 H12 112.492

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