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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

B3PW91/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9143 -1.0807 0.0000   -1.3970 0.2285 0.0000
C2 0.0000 0.0950 0.0000   0.0815 0.0488 0.0000
C3 0.3848 1.3703 0.0000   0.9774 1.0346 0.0000
O4 -1.3051 -0.3028 0.0000   0.4113 -1.2750 0.0000
H5 1.9550 -0.7646 0.0000   -1.6609 1.2836 0.0000
H6 0.7303 -1.7022 0.8794   -1.8355 -0.2488 0.8794
H7 0.7303 -1.7022 -0.8794   -1.8355 -0.2488 -0.8794
H8 1.4337 1.6257 0.0000   0.6571 2.0655 0.0000
H9 -0.3314 2.1838 0.0000   2.0434 0.8386 0.0000
H10 -1.8722 0.4744 0.0000   1.3695 -1.3618 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4894 2.5076 2.3518 1.0876 1.0924 1.0924 2.7558 3.4941 3.1911
C2 1.4894 1.3321 1.3643 2.1356 2.1299 2.1299 2.0973 2.1149 1.9102
C3 2.5076 1.3321 2.3780 2.6501 3.2145 3.2145 1.0796 1.0838 2.4283
O4 2.3518 1.3643 2.3780 3.2926 2.6219 2.6219 3.3496 2.6704 0.9621
H5 1.0876 2.1356 2.6501 3.2926 1.7754 1.7754 2.4464 3.7310 4.0227
H6 1.0924 2.1299 3.2145 2.6219 1.7754 1.7588 3.5132 4.1233 3.5048
H7 1.0924 2.1299 3.2145 2.6219 1.7754 1.7588 3.5132 4.1233 3.5048
H8 2.7558 2.0973 1.0796 3.3496 2.4464 3.5132 3.5132 1.8512 3.5006
H9 3.4941 2.1149 1.0838 2.6704 3.7310 4.1233 4.1233 1.8512 2.3013
H10 3.1911 1.9102 2.4283 0.9621 4.0227 3.5048 3.5048 3.5006 2.3013
Maximum atom distance is 4.1233Å 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 125.339 C1 C2 O4 110.921
C3 C2 O4 123.740
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.971 C2 C1 H6 110.224
C2 C1 H7 110.224 C2 C3 H8 120.473
C2 C3 H9 121.850 C2 O4 H10 109.168
H5 C1 H6 109.056 H5 C1 H7 109.056
H6 C1 H7 107.219 H8 C3 H9 117.677

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