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Geometry for (Acetone) 1A1 C2V

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

PBEPBEultrafine/Def2TZVPP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1847   0.0000 0.1847 0.0000
O2 0.0000 0.0000 1.4041   0.0000 1.4041 0.0000
C3 0.0000 1.2890 -0.6145   1.2890 -0.6145 -0.0000
C4 0.0000 -1.2890 -0.6145   -1.2890 -0.6145 0.0000
H5 -0.0015 2.1510 0.0605   2.1510 0.0605 -0.0015
H6 0.0015 -2.1510 0.0605   -2.1510 0.0605 0.0015
H7 0.8829 1.3317 -1.2704   1.3318 -1.2704 0.8829
H8 -0.8809 1.3305 -1.2731   1.3305 -1.2731 -0.8810
H9 -0.8829 -1.3317 -1.2704   -1.3318 -1.2704 -0.8829
H10 0.8809 -1.3305 -1.2731   -1.3305 -1.2731 0.8810
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2194 1.5167 1.5167 2.1546 2.1546 2.1611 2.1614 2.1611 2.1614
O2 1.2194 2.3951 2.3951 2.5362 2.5362 3.1155 3.1167 3.1155 3.1167
C3 1.5167 2.3951 2.5781 1.0948 3.5056 1.1007 1.1007 2.8422 2.8411
C4 1.5167 2.3951 2.5781 3.5056 1.0948 2.8422 2.8411 1.1007 1.1007
H5 2.1546 2.5362 1.0948 3.5056 4.3020 1.7957 1.7959 3.8312 3.8312
H6 2.1546 2.5362 3.5056 1.0948 4.3020 3.8312 3.8312 1.7957 1.7959
H7 2.1611 3.1155 1.1007 2.8422 1.7957 3.8312 1.7639 3.1957 2.6623
H8 2.1614 3.1167 1.1007 2.8411 1.7959 3.8312 1.7639 2.6623 3.1915
H9 2.1611 3.1155 2.8422 1.1007 3.8312 1.7957 3.1957 2.6623 1.7639
H10 2.1614 3.1167 2.8411 1.1007 3.8312 1.7959 2.6623 3.1915 1.7639
Maximum atom distance is 4.3020Å 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 121.800 O2 C1 C4 121.800
C3 C1 C4 116.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.136 C1 C3 H7 110.303
C1 C3 H8 110.325 C1 C4 H6 110.136
C1 C4 H9 110.303 C1 C4 H10 110.325
H5 C3 H7 109.749 H5 C3 H8 109.764
H6 C4 H9 109.749 H6 C4 H10 109.764
H7 C3 H8 106.499 H9 C4 H10 106.499

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