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 CH3COCH3 (Acetone) 1A1 C2V

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

PBEPBE/daug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1843   0.1843 -0.0003 0.0000
O2 0.0000 0.0000 1.4051   1.4051 -0.0021 0.0000
C3 0.0000 1.2888 -0.6148   -0.6148 0.0009 1.2888
C4 0.0000 -1.2888 -0.6148   -0.6148 0.0009 -1.2888
H5 0.0677 2.1508 0.0566   0.0567 0.0676 2.1508
H6 -0.0677 -2.1508 0.0566   0.0565 -0.0678 -2.1508
H7 0.8370 1.3017 -1.3290   -1.3277 0.8390 1.3017
H8 -0.9222 1.3589 -1.2121   -1.2135 -0.9204 1.3589
H9 -0.8370 -1.3017 -1.3290   -1.3303 -0.8350 -1.3017
H10 0.9222 -1.3589 -1.2121   -1.2108 0.9240 -1.3589
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2208 1.5164 1.5164 2.1557 2.1557 2.1645 2.1557 2.1645 2.1557
O2 1.2208 2.3961 2.3961 2.5395 2.5395 3.1417 3.0898 3.1417 3.0898
C3 1.5164 2.3961 2.5776 1.0948 3.5052 1.1003 1.1010 2.8144 2.8666
C4 1.5164 2.3961 2.5776 3.5052 1.0948 2.8144 2.8666 1.1003 1.1010
H5 2.1557 2.5395 1.0948 3.5052 4.3038 1.7980 1.7936 3.8286 3.8286
H6 2.1557 2.5395 3.5052 1.0948 4.3038 3.8286 3.8286 1.7980 1.7936
H7 2.1645 3.1417 1.1003 2.8144 1.7980 3.8286 1.7640 3.0951 2.6645
H8 2.1557 3.0898 1.1010 2.8666 1.7936 3.8286 1.7640 2.6645 3.2845
H9 2.1645 3.1417 2.8144 1.1003 3.8286 1.7980 3.0951 2.6645 1.7640
H10 2.1557 3.0898 2.8666 1.1010 3.8286 1.7936 2.6645 3.2845 1.7640
Maximum atom distance is 4.3038Å 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 121.801 O2 C1 C4 121.801
C3 C1 C4 116.397
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.242 C1 C3 H7 110.608
C1 C3 H8 109.877 C1 C4 H6 110.242
C1 C4 H9 110.608 C1 C4 H10 109.877
H5 C3 H7 109.988 H5 C3 H8 109.539
H6 C4 H9 109.988 H6 C4 H10 109.539
H7 C3 H8 106.514 H9 C4 H10 106.514

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