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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

HF/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8365 -1.1632 0.0000   -0.4555 1.3584 0.0000
C2 0.0000 0.0952 0.0000   0.0773 -0.0556 0.0000
C3 0.4942 1.3519 0.0000   1.3859 -0.3885 0.0000
O4 -1.3310 -0.2003 0.0000   -0.9401 -0.9634 0.0000
H5 1.8975 -0.9264 0.0000   0.3564 2.0813 0.0000
H6 0.6010 -1.7612 0.8818   -1.0785 1.5166 0.8818
H7 0.6010 -1.7612 -0.8818   -1.0785 1.5166 -0.8818
H8 1.5591 1.5230 0.0000   2.1469 0.3759 0.0000
H9 -0.1569 2.2203 0.0000   1.7105 -1.4243 0.0000
H10 -1.8376 0.6048 0.0000   -0.5824 -1.8448 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5111 2.5383 2.3718 1.0871 1.0912 1.0912 2.7817 3.5264 3.2057
C2 1.5111 1.3503 1.3635 2.1550 2.1413 2.1413 2.1141 2.1309 1.9069
C3 2.5383 1.3503 2.3960 2.6758 3.2373 3.2373 1.0786 1.0854 2.4485
O4 2.3718 1.3635 2.3960 3.3092 2.6357 2.6357 3.3649 2.6903 0.9512
H5 1.0871 2.1550 2.6758 3.3092 1.7763 1.7763 2.4727 3.7580 4.0367
H6 1.0912 2.1413 3.2373 2.6357 1.7763 1.7636 3.5329 4.1479 3.5103
H7 1.0912 2.1413 3.2373 2.6357 1.7763 1.7636 3.5329 4.1479 3.5103
H8 2.7817 2.1141 1.0786 3.3649 2.4727 3.5329 3.5329 1.8524 3.5186
H9 3.5264 2.1309 1.0854 2.6903 3.7580 4.1479 4.1479 1.8524 2.3312
H10 3.2057 1.9069 2.4485 0.9512 4.0367 3.5103 3.5103 3.5186 2.3312
Maximum atom distance is 4.1479Å 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 124.919 C1 C2 O4 111.096
C3 C2 O4 123.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 111.031 C2 C1 H6 109.688
C2 C1 H7 109.688 C2 C3 H8 120.596
C2 C3 H9 121.672 C2 O4 H10 109.658
H5 C1 H6 109.273 H5 C1 H7 109.273
H6 C1 H7 107.826 H8 C3 H9 117.733

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