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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8881 -1.1146 0.0000   -0.4692 1.3457 0.0000
C2 0.0000 0.0961 0.0000   0.0813 -0.0512 0.0000
C3 0.4295 1.3743 0.0000   1.3916 -0.3696 0.0000
O4 -1.3252 -0.2748 0.0000   -0.9392 -0.9744 0.0000
H5 1.9491 -0.8254 0.0000   0.3413 2.0890 0.0000
H6 0.6885 -1.7406 0.8878   -1.1052 1.5107 0.8878
H7 0.6885 -1.7406 -0.8878   -1.1052 1.5107 -0.8878
H8 1.4963 1.6030 0.0000   2.1540 0.4107 0.0000
H9 -0.2647 2.2221 0.0000   1.7386 -1.4090 0.0000
H10 -1.8618 0.5455 0.0000   -0.5315 -1.8658 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5015 2.5308 2.3672 1.0998 1.1045 1.1045 2.7849 3.5303 3.2121
C2 1.5015 1.3484 1.3761 2.1560 2.1531 2.1531 2.1236 2.1425 1.9153
C3 2.5308 1.3484 2.4080 2.6736 3.2493 3.2493 1.0910 1.0958 2.4366
O4 2.3672 1.3761 2.4080 3.3203 2.6442 2.6442 3.3892 2.7128 0.9802
H5 1.0998 2.1560 2.6736 3.3203 1.7931 1.7931 2.4704 3.7668 4.0500
H6 1.1045 2.1531 3.2493 2.6442 1.7931 1.7757 3.5526 4.1714 3.5381
H7 1.1045 2.1531 3.2493 2.6442 1.7931 1.7757 3.5526 4.1714 3.5381
H8 2.7849 2.1236 1.0910 3.3892 2.4704 3.5526 3.5526 1.8666 3.5206
H9 3.5303 2.1425 1.0958 2.7128 3.7668 4.1714 4.1714 1.8666 2.3156
H10 3.2121 1.9153 2.4366 0.9802 4.0500 3.5381 3.5381 3.5206 2.3156
Maximum atom distance is 4.1714Å 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 125.165 C1 C2 O4 110.626
C3 C2 O4 124.209
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 111.016 C2 C1 H6 110.495
C2 C1 H7 110.495 C2 C3 H8 120.679
C2 C3 H9 122.117 C2 O4 H10 107.557
H5 C1 H6 108.867 H5 C1 H7 108.867
H6 C1 H7 106.992 H8 C3 H9 117.204

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