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Geometry for (Acetone) 1A1 C2V

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

PBEPBEultrafine/6-311+G(3df,2p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1849   0.0000 0.1849 0.0000
O2 0.0000 0.0000 1.4040   0.0000 1.4040 0.0000
C3 0.0000 1.2889 -0.6143   1.2889 -0.6143 0.0000
C4 0.0000 -1.2889 -0.6143   -1.2889 -0.6143 0.0000
H5 -0.0002 2.1521 0.0587   2.1521 0.0587 -0.0002
H6 0.0002 -2.1521 0.0587   -2.1521 0.0587 0.0002
H7 0.8818 1.3306 -1.2716   1.3306 -1.2716 0.8818
H8 -0.8816 1.3304 -1.2719   1.3304 -1.2719 -0.8816
H9 -0.8818 -1.3306 -1.2716   -1.3306 -1.2716 -0.8818
H10 0.8816 -1.3304 -1.2719   -1.3304 -1.2719 0.8816
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2191 1.5166 1.5166 2.1558 2.1558 2.1609 2.1609 2.1609 2.1609
O2 1.2191 2.3948 2.3948 2.5380 2.5380 3.1156 3.1157 3.1156 3.1157
C3 1.5166 2.3948 2.5777 1.0947 3.5062 1.1006 1.1006 2.8410 2.8408
C4 1.5166 2.3948 2.5777 3.5062 1.0947 2.8410 2.8408 1.1006 1.1006
H5 2.1558 2.5380 1.0947 3.5062 4.3042 1.7952 1.7952 3.8310 3.8310
H6 2.1558 2.5380 3.5062 1.0947 4.3042 3.8310 3.8310 1.7952 1.7952
H7 2.1609 3.1156 1.1006 2.8410 1.7952 3.8310 1.7634 3.1925 2.6610
H8 2.1609 3.1157 1.1006 2.8408 1.7952 3.8310 1.7634 2.6610 3.1920
H9 2.1609 3.1156 2.8410 1.1006 3.8310 1.7952 3.1925 2.6610 1.7634
H10 2.1609 3.1157 2.8408 1.1006 3.8310 1.7952 2.6610 3.1920 1.7634
Maximum atom distance is 4.3042Å 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 121.803 O2 C1 C4 121.803
C3 C1 C4 116.393
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.253 C1 C3 H7 110.299
C1 C3 H8 110.302 C1 C4 H6 110.253
C1 C4 H9 110.299 C1 C4 H10 110.302
H5 C3 H7 109.720 H5 C3 H8 109.722
H6 C4 H9 109.720 H6 C4 H10 109.722
H7 C3 H8 106.473 H9 C4 H10 106.473

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