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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

MP3=FULL/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8954 -1.0917 0.0000   -0.4961 1.3219 0.0000
C2 0.0000 0.0958 0.0000   0.0829 -0.0480 0.0000
C3 0.4064 1.3594 0.0000   1.3801 -0.3293 0.0000
O4 -1.3065 -0.2815 0.0000   -0.8982 -0.9896 0.0000
H5 1.9361 -0.7874 0.0000   0.2886 2.0701 0.0000
H6 0.7011 -1.7030 0.8782   -1.1225 1.4600 0.8782
H7 0.7011 -1.7030 -0.8782   -1.1225 1.4600 -0.8782
H8 1.4555 1.5876 0.0000   2.1032 0.4642 0.0000
H9 -0.2936 2.1790 0.0000   1.7387 -1.3458 0.0000
H10 -1.8594 0.4978 0.0000   -0.5008 -1.8586 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4872 2.4993 2.3462 1.0842 1.0875 1.0875 2.7372 3.4801 3.1805
C2 1.4872 1.3273 1.3599 2.1280 2.1209 2.1209 2.0842 2.1038 1.9024
C3 2.4993 1.3273 2.3720 2.6360 3.1994 3.1994 1.0736 1.0779 2.4241
O4 2.3462 1.3599 2.3720 3.2818 2.6120 2.6120 3.3350 2.6609 0.9555
H5 1.0842 2.1280 2.6360 3.2818 1.7705 1.7705 2.4231 3.7110 4.0072
H6 1.0875 2.1209 3.1994 2.6120 1.7705 1.7564 3.4883 4.1025 3.4887
H7 1.0875 2.1209 3.1994 2.6120 1.7705 1.7564 3.4883 4.1025 3.4887
H8 2.7372 2.0842 1.0736 3.3350 2.4231 3.4883 3.4883 1.8464 3.4894
H9 3.4801 2.1038 1.0779 2.6609 3.7110 4.1025 4.1025 1.8464 2.2975
H10 3.1805 1.9024 2.4241 0.9555 4.0072 3.4887 3.4887 3.4894 2.2975
Maximum atom distance is 4.1025Å 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 125.151 C1 C2 O4 110.910
C3 C2 O4 123.939
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.722 C2 C1 H6 109.953
C2 C1 H7 109.953 C2 C3 H8 120.105
C2 C3 H9 121.673 C2 O4 H10 109.246
H5 C1 H6 109.222 H5 C1 H7 109.222
H6 C1 H7 107.708 H8 C3 H9 118.223

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