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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0903 -0.9450 0.0000   -1.4185 0.2638 0.0000
C2 0.0000 0.1031 0.0000   0.0806 0.0642 0.0000
C3 0.1748 1.4481 0.0000   1.0237 1.0390 0.0000
O4 -1.2727 -0.5179 0.0000   0.3880 -1.3182 0.0000
H5 2.0786 -0.4756 0.0000   -1.6672 1.3293 0.0000
H6 0.9989 -1.5884 0.8849   -1.8647 -0.2086 0.8849
H7 0.9989 -1.5884 -0.8849   -1.8647 -0.2086 -0.8849
H8 1.1742 1.8702 0.0000   0.7310 2.0838 0.0000
H9 -0.6629 2.1446 0.0000   2.0904 0.8179 0.0000
H10 -1.9957 0.1437 0.0000   1.3560 -1.4713 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5123 2.5622 2.4013 1.0941 1.0978 1.0978 2.8165 3.5523 3.2724
C2 1.5123 1.3563 1.4162 2.1576 2.1545 2.1545 2.1217 2.1464 1.9962
C3 2.5622 1.3563 2.4414 2.7065 3.2684 3.2684 1.0850 1.0893 2.5323
O4 2.4013 1.4162 2.4414 3.3516 2.6625 2.6625 3.4192 2.7315 0.9801
H5 1.0941 2.1576 2.7065 3.3516 1.7852 1.7852 2.5141 3.7922 4.1211
H6 1.0978 2.1545 3.2684 2.6625 1.7852 1.7697 3.5743 4.1808 3.5708
H7 1.0978 2.1545 3.2684 2.6625 1.7852 1.7697 3.5743 4.1808 3.5708
H8 2.8165 2.1217 1.0850 3.4192 2.5141 3.5743 3.5743 1.8575 3.6096
H9 3.5523 2.1464 1.0893 2.7315 3.7922 4.1808 4.1808 1.8575 2.4042
H10 3.2724 1.9962 2.5323 0.9801 4.1211 3.5708 3.5708 3.6096 2.4042
Maximum atom distance is 4.1808Å 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 126.467 C1 C2 O4 110.121
C3 C2 O4 123.411
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.727 C2 C1 H6 110.250
C2 C1 H7 110.250 C2 C3 H8 120.298
C2 C3 H9 122.341 C2 O4 H10 111.528
H5 C1 H6 109.063 H5 C1 H7 109.063
H6 C1 H7 107.412 H8 C3 H9 117.361

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