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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3COCH3 (Acetone)
1A1 C2V
1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
MP2=FULL/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 |
0.1791 |
|
0.0000 |
0.1791 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4057 |
|
0.0000 |
1.4057 |
0.0000 |
| C3 |
0.0000 |
1.2855 |
-0.6163 |
|
1.2855 |
-0.6163 |
0.0000 |
| C4 |
0.0000 |
-1.2855 |
-0.6163 |
|
-1.2855 |
-0.6163 |
-0.0000 |
| H5 |
-0.0020 |
2.1351 |
0.0663 |
|
2.1351 |
0.0663 |
-0.0020 |
| H6 |
0.0020 |
-2.1351 |
0.0663 |
|
-2.1351 |
0.0663 |
0.0020 |
| H7 |
0.8819 |
1.3328 |
-1.2629 |
|
1.3328 |
-1.2629 |
0.8819 |
| H8 |
-0.8800 |
1.3311 |
-1.2656 |
|
1.3311 |
-1.2656 |
-0.8800 |
| H9 |
-0.8819 |
-1.3328 |
-1.2629 |
|
-1.3328 |
-1.2629 |
-0.8819 |
| H10 |
0.8800 |
-1.3311 |
-1.2656 |
|
-1.3311 |
-1.2656 |
0.8800 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2266 |
1.5117 |
1.5117 |
2.1381 |
2.1381 |
2.1526 |
2.1526 |
2.1526 |
2.1526 |
| O2 |
1.2266 |
| 2.3961 |
2.3961 |
2.5205 |
2.5205 |
3.1106 |
3.1116 |
3.1106 |
3.1116 |
| C3 |
1.5117 |
2.3961 |
| 2.5710 |
1.0899 |
3.4881 |
1.0946 |
1.0946 |
2.8375 |
2.8359 |
| C4 |
1.5117 |
2.3961 |
2.5710 |
| 3.4881 |
1.0899 |
2.8375 |
2.8359 |
1.0946 |
1.0946 |
| H5 |
2.1381 |
2.5205 |
1.0899 |
3.4881 |
| 4.2703 |
1.7866 |
1.7865 |
3.8168 |
3.8166 |
| H6 |
2.1381 |
2.5205 |
3.4881 |
1.0899 |
4.2703 |
| 3.8168 |
3.8166 |
1.7866 |
1.7865 |
| H7 |
2.1526 |
3.1106 |
1.0946 |
2.8375 |
1.7866 |
3.8168 |
| 1.7619 |
3.1964 |
2.6639 |
| H8 |
2.1526 |
3.1116 |
1.0946 |
2.8359 |
1.7865 |
3.8166 |
1.7619 |
| 2.6639 |
3.1914 |
| H9 |
2.1526 |
3.1106 |
2.8375 |
1.0946 |
3.8168 |
1.7866 |
3.1964 |
2.6639 |
| 1.7619 |
| H10 |
2.1526 |
3.1116 |
2.8359 |
1.0946 |
3.8166 |
1.7865 |
2.6639 |
3.1914 |
1.7619 |
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Maximum atom distance is 4.2703Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.748 |
|
O2 |
C1 |
C4 |
121.748 |
|
C3 |
C1 |
C4 |
116.504 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.473 |
|
C1 |
C3 |
H7 |
110.342 |
|
C1 |
C3 |
H8 |
110.338 |
|
C1 |
C4 |
H6 |
109.473 |
|
C1 |
C4 |
H9 |
110.342 |
|
C1 |
C4 |
H10 |
110.338 |
|
H5 |
C3 |
H7 |
109.740 |
|
H5 |
C3 |
H8 |
109.729 |
|
H6 |
C4 |
H9 |
109.740 |
|
H6 |
C4 |
H10 |
109.729 |
|
H7 |
C3 |
H8 |
107.189 |
|
H9 |
C4 |
H10 |
107.189 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.