return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H6O (Acetone enol) 1A' CS

1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9155 -1.0870 0.0000   -0.4721 1.3405 0.0000
C2 0.0000 0.0975 0.0000   0.0840 -0.0495 0.0000
C3 0.3892 1.3786 0.0000   1.3855 -0.3641 0.0000
O4 -1.3110 -0.3076 0.0000   -0.9303 -0.9736 0.0000
H5 1.9597 -0.7725 0.0000   0.3286 2.0807 0.0000
H6 0.7302 -1.7081 0.8814   -1.1014 1.4959 0.8814
H7 0.7302 -1.7081 -0.8814   -1.1014 1.4959 -0.8814
H8 1.4394 1.6357 0.0000   2.1398 0.4104 0.0000
H9 -0.3239 2.1972 0.0000   1.7290 -1.3940 0.0000
H10 -1.8758 0.4819 0.0000   -0.5365 -1.8609 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4971 2.5211 2.3590 1.0904 1.0940 1.0940 2.7726 3.5103 3.2020
C2 1.4971 1.3389 1.3722 2.1441 2.1378 2.1378 2.1066 2.1245 1.9148
C3 2.5211 1.3389 2.3946 2.6634 3.2281 3.2281 1.0812 1.0857 2.4361
O4 2.3590 1.3722 2.3946 3.3036 2.6276 2.6276 3.3677 2.6923 0.9707
H5 1.0904 2.1441 2.6634 3.3036 1.7787 1.7787 2.4638 3.7462 4.0354
H6 1.0940 2.1378 3.2281 2.6276 1.7787 1.7627 3.5299 4.1399 3.5162
H7 1.0940 2.1378 3.2281 2.6276 1.7787 1.7627 3.5299 4.1399 3.5162
H8 2.7726 2.1066 1.0812 3.3677 2.4638 3.5299 3.5299 1.8505 3.5102
H9 3.5103 2.1245 1.0857 2.6923 3.7462 4.1399 4.1399 1.8505 2.3131
H10 3.2020 1.9148 2.4361 0.9707 4.0354 3.5162 3.5162 3.5102 2.3131
Maximum atom distance is 4.1399Å 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 125.399 C1 C2 O4 110.528
C3 C2 O4 124.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.942 C2 C1 H6 110.215
C2 C1 H7 110.215 C2 C3 H8 120.656
C2 C3 H9 122.037 C2 O4 H10 108.403
H5 C1 H6 109.022 H5 C1 H7 109.022
H6 C1 H7 107.339 H8 C3 H9 117.307

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