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Geometry for C3H6O (Acetone enol) 1A' CS

1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N

PBEPBE/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9471 -1.0675 0.0000   -1.3956 0.2978 0.0000
C2 0.0000 0.0945 0.0000   0.0823 0.0466 0.0000
C3 0.3537 1.3983 0.0000   1.0422 0.9970 0.0000
O4 -1.3090 -0.3442 0.0000   0.3458 -1.3086 0.0000
H5 1.9927 -0.7191 0.0000   -1.6079 1.3793 0.0000
H6 0.7770 -1.7024 0.8909   -1.8642 -0.1631 0.8909
H7 0.7770 -1.7024 -0.8909   -1.8642 -0.1631 -0.8909
H8 1.4097 1.6867 0.0000   0.7726 2.0580 0.0000
H9 -0.3943 2.2029 0.0000   2.1110 0.7429 0.0000
H10 -1.8949 0.4356 0.0000   1.3131 -1.4339 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4991 2.5362 2.3692 1.1021 1.1071 1.1071 2.7928 3.5348 3.2150
C2 1.4991 1.3509 1.3806 2.1524 2.1509 2.1509 2.1265 2.1449 1.9254
C3 2.5362 1.3509 2.4085 2.6776 3.2538 3.2538 1.0946 1.0986 2.4460
O4 2.3692 1.3806 2.4085 3.3229 2.6439 2.6439 3.3935 2.7064 0.9754
H5 1.1021 2.1524 2.6776 3.3229 1.7996 1.7996 2.4754 3.7730 4.0555
H6 1.1071 2.1509 3.2538 2.6439 1.7996 1.7819 3.5609 4.1734 3.5361
H7 1.1071 2.1509 3.2538 2.6439 1.7996 1.7819 3.5609 4.1734 3.5361
H8 2.7928 2.1265 1.0946 3.3935 2.4754 3.5609 3.5609 1.8764 3.5335
H9 3.5348 2.1449 1.0986 2.7064 3.7730 4.1734 4.1734 1.8764 2.3184
H10 3.2150 1.9254 2.4460 0.9754 4.0555 3.5361 3.5361 3.5335 2.3184
Maximum atom distance is 4.1734Å between atoms H6 and H9.
picture of Acetone enol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.641 C1 C2 O4 110.651
C3 C2 O4 123.708
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.752 C2 C1 H6 110.333
C2 C1 H7 110.333 C2 C3 H8 120.455
C2 C3 H9 121.911 C2 O4 H10 108.391
H5 C1 H6 109.085 H5 C1 H7 109.085
H6 C1 H7 107.167 H8 C3 H9 117.634

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