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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

LSDA/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8520 -1.1192 0.0000   -0.5848 1.2793 0.0000
C2 0.0000 0.0914 0.0000   0.0806 -0.0431 0.0000
C3 0.4546 1.3503 0.0000   1.4050 -0.2363 0.0000
O4 -1.3123 -0.2431 0.0000   -0.8335 -1.0424 0.0000
H5 1.9182 -0.8540 0.0000   0.1521 2.0942 0.0000
H6 0.6356 -1.7407 0.8858   -1.2349 1.3818 0.8858
H7 0.6356 -1.7407 -0.8858   -1.2349 1.3818 -0.8858
H8 1.5266 1.5513 0.0000   2.0880 0.6140 0.0000
H9 -0.2235 2.2108 0.0000   1.8438 -1.2401 0.0000
H10 -1.8337 0.5830 0.0000   -0.3512 -1.8919 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4804 2.5013 2.3349 1.0987 1.1036 1.1036 2.7544 3.4993 3.1798
C2 1.4804 1.3384 1.3542 2.1385 2.1320 2.1320 2.1123 2.1311 1.8985
C3 2.5013 1.3384 2.3792 2.6459 3.2205 3.2205 1.0907 1.0955 2.4135
O4 2.3349 1.3542 2.3792 3.2878 2.6119 2.6119 3.3584 2.6845 0.9769
H5 1.0987 2.1385 2.6459 3.2878 1.7933 1.7933 2.4369 3.7389 4.0177
H6 1.1036 2.1320 3.2205 2.6119 1.7933 1.7717 3.5236 4.1397 3.5046
H7 1.1036 2.1320 3.2205 2.6119 1.7933 1.7717 3.5236 4.1397 3.5046
H8 2.7544 2.1123 1.0907 3.3584 2.4369 3.5236 3.5236 1.8702 3.4970
H9 3.4993 2.1311 1.0955 2.6845 3.7389 4.1397 4.1397 1.8702 2.2896
H10 3.1798 1.8985 2.4135 0.9769 4.0177 3.5046 3.5046 3.4970 2.2896
Maximum atom distance is 4.1397Å 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 125.008 C1 C2 O4 110.840
C3 C2 O4 124.152
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 111.168 C2 C1 H6 110.348
C2 C1 H7 110.348 C2 C3 H8 120.473
C2 C3 H9 121.908 C2 O4 H10 107.964
H5 C1 H6 109.041 H5 C1 H7 109.041
H6 C1 H7 106.779 H8 C3 H9 117.618

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