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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9084 -1.0771 0.0000   -1.3715 0.3228 0.0000
C2 0.0000 0.0911 0.0000   0.0812 0.0412 0.0000
C3 0.3835 1.3756 0.0000   1.0533 0.9644 0.0000
O4 -1.2977 -0.3092 0.0000   0.3114 -1.2972 0.0000
H5 1.9611 -0.7602 0.0000   -1.5652 1.4049 0.0000
H6 0.7222 -1.7070 0.8874   -1.8490 -0.1282 0.8874
H7 0.7222 -1.7070 -0.8874   -1.8490 -0.1282 -0.8874
H8 1.4438 1.6350 0.0000   0.8049 2.0273 0.0000
H9 -0.3417 2.1973 0.0000   2.1141 0.6894 0.0000
H10 -1.8768 0.4781 0.0000   1.2755 -1.4575 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4798 2.5082 2.3360 1.0993 1.1041 1.1041 2.7645 3.5049 3.1900
C2 1.4798 1.3406 1.3581 2.1379 2.1312 2.1312 2.1138 2.1337 1.9163
C3 2.5082 1.3406 2.3801 2.6553 3.2256 3.2256 1.0915 1.0959 2.4320
O4 2.3360 1.3581 2.3801 3.2899 2.6118 2.6118 3.3609 2.6826 0.9773
H5 1.0993 2.1379 2.6553 3.2899 1.7941 1.7941 2.4505 3.7483 4.0327
H6 1.1041 2.1312 3.2256 2.6118 1.7941 1.7749 3.5323 4.1428 3.5096
H7 1.1041 2.1312 3.2256 2.6118 1.7941 1.7749 3.5323 4.1428 3.5096
H8 2.7645 2.1138 1.0915 3.3609 2.4505 3.5323 3.5323 1.8719 3.5164
H9 3.5049 2.1337 1.0959 2.6826 3.7483 4.1428 4.1428 1.8719 2.3048
H10 3.1900 1.9163 2.4320 0.9773 4.0327 3.5096 3.5096 3.5164 2.3048
Maximum atom distance is 4.1428Å 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 125.508 C1 C2 O4 110.728
C3 C2 O4 123.764
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 111.118 C2 C1 H6 110.296
C2 C1 H7 110.296 C2 C3 H8 120.372
C2 C3 H9 121.946 C2 O4 H10 109.196
H5 C1 H6 109.021 H5 C1 H7 109.021
H6 C1 H7 106.984 H8 C3 H9 117.682

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