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Geometry for CH3COCH2 (Acetonyl radical) 2A" CS

1910171554
InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 INChIKey=HNUKTDKISXPDPA-UHFFFAOYSA-N

B3PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1433 0.0000   0.1053 -0.0972 0.0000
O2 0.4544 1.2934 0.0000   1.2586 -0.5434 0.0000
C3 -1.4262 -0.0704 0.0000   -1.0191 -1.0002 0.0000
C4 0.9114 -1.0655 0.0000   -0.1648 1.3924 0.0000
H5 -2.0847 0.7976 0.0000   -0.8280 -2.0728 0.0000
H6 -1.8611 -1.0707 0.0000   -2.0491 -0.6413 0.0000
H7 1.9559 -0.7383 0.0000   0.7842 1.9380 0.0000
H8 0.7216 -1.6899 0.8854   -0.7523 1.6765 0.8854
H9 0.7216 -1.6899 -0.8854   -0.7523 1.6765 -0.8854
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9
C1 1.2366 1.4421 1.5139 2.1850 2.2221 2.1454 2.1600 2.1600
O2 1.2366 2.3231 2.4027 2.5871 3.3092 2.5263 3.1234 3.1234
C3 1.4421 2.3231 2.5405 1.0896 1.0907 3.4474 2.8319 2.8319
C4 1.5139 2.4027 2.5405 3.5281 2.7725 1.0946 1.0999 1.0999
H5 2.1850 2.5871 1.0896 3.5281 1.8816 4.3227 3.8532 3.8532
H6 2.2221 3.3092 1.0907 2.7725 1.8816 3.8315 2.7997 2.7997
H7 2.1454 2.5263 3.4474 1.0946 4.3227 3.8315 1.7925 1.7925
H8 2.1600 3.1234 2.8319 1.0999 3.8532 2.7997 1.7925 1.7708
H9 2.1600 3.1234 2.8319 1.0999 3.8532 2.7997 1.7925 1.7708
Maximum atom distance is 4.3227Å between atoms H5 and H7.
picture of Acetonyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 C3 120.084 O2 C1 C4 121.425
C3 C1 C4 118.491
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 118.664 C1 C3 H6 122.025
C1 C4 H7 109.621 C1 C4 H8 110.453
C1 C4 H9 110.453 H5 C3 H6 119.311
H7 C4 H8 109.530 H7 C4 H9 109.530
H8 C4 H9 107.215

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