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Geometry for (Acetone) 1A1 C2V

1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1861   0.0000 0.1861 0.0000
O2 0.0000 0.0000 1.4115   0.0000 1.4115 0.0000
C3 0.0000 1.2939 -0.6184   1.2939 -0.6184 0.0000
C4 0.0000 -1.2939 -0.6184   -1.2939 -0.6184 0.0000
H5 0.0004 2.1579 0.0614   2.1579 0.0614 0.0004
H6 -0.0004 -2.1579 0.0614   -2.1579 0.0614 -0.0004
H7 0.8856 1.3411 -1.2780   1.3411 -1.2780 0.8856
H8 -0.8860 1.3415 -1.2775   1.3415 -1.2775 -0.8860
H9 -0.8856 -1.3411 -1.2780   -1.3411 -1.2780 -0.8856
H10 0.8860 -1.3415 -1.2775   -1.3415 -1.2775 0.8860
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2254 1.5236 1.5236 2.1615 2.1615 2.1741 2.1741 2.1741 2.1741
O2 1.2254 2.4072 2.4072 2.5455 2.5455 3.1331 3.1329 3.1331 3.1329
C3 1.5236 2.4072 2.5878 1.0994 3.5181 1.1053 1.1053 2.8570 2.8574
C4 1.5236 2.4072 2.5878 3.5181 1.0994 2.8570 2.8574 1.1053 1.1053
H5 2.1615 2.5455 1.0994 3.5181 4.3159 1.8013 1.8014 3.8500 3.8500
H6 2.1615 2.5455 3.5181 1.0994 4.3159 3.8500 3.8500 1.8013 1.8014
H7 2.1741 3.1331 1.1053 2.8570 1.8013 3.8500 1.7716 3.2143 2.6826
H8 2.1741 3.1329 1.1053 2.8574 1.8014 3.8500 1.7716 2.6826 3.2153
H9 2.1741 3.1331 2.8570 1.1053 3.8500 1.8013 3.2143 2.6826 1.7716
H10 2.1741 3.1329 2.8574 1.1053 3.8500 1.8014 2.6826 3.2153 1.7716
Maximum atom distance is 4.3159Å between atoms H5 and H6.
picture of Acetone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 C3 121.873 O2 C1 C4 121.873
C3 C1 C4 116.253
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.932 C1 C3 H7 110.572
C1 C3 H8 110.575 C1 C4 H6 109.932
C1 C4 H9 110.572 C1 C4 H10 110.575
H5 C3 H7 109.580 H5 C3 H8 109.583
H6 C4 H9 109.580 H6 C4 H10 109.583
H7 C3 H8 106.538 H9 C4 H10 106.538

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