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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
HF/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 |
0.1887 |
|
0.1887 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3748 |
|
1.3748 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2852 |
-0.6056 |
|
-0.6056 |
1.1630 |
0.5471 |
| C4 |
0.0000 |
-1.2852 |
-0.6056 |
|
-0.6056 |
-1.1630 |
-0.5471 |
| H5 |
-0.0024 |
2.1320 |
0.0630 |
|
0.0630 |
1.9302 |
0.9054 |
| H6 |
0.0024 |
-2.1320 |
0.0630 |
|
0.0630 |
-1.9302 |
-0.9054 |
| H7 |
0.8746 |
1.3264 |
-1.2454 |
|
-1.2454 |
0.8279 |
1.3560 |
| H8 |
-0.8718 |
1.3244 |
-1.2494 |
|
-1.2494 |
1.5695 |
-0.2251 |
| H9 |
-0.8746 |
-1.3264 |
-1.2454 |
|
-1.2454 |
-0.8279 |
-1.3560 |
| H10 |
0.8718 |
-1.3244 |
-1.2494 |
|
-1.2494 |
-1.5695 |
0.2251 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1861 |
1.5109 |
1.5109 |
2.1357 |
2.1357 |
2.1403 |
2.1406 |
2.1403 |
2.1406 |
| O2 |
1.1861 |
| 2.3609 |
2.3609 |
2.5033 |
2.5033 |
3.0643 |
3.0660 |
3.0643 |
3.0660 |
| C3 |
1.5109 |
2.3609 |
| 2.5705 |
1.0789 |
3.4821 |
1.0845 |
1.0845 |
2.8275 |
2.8257 |
| C4 |
1.5109 |
2.3609 |
2.5705 |
| 3.4821 |
1.0789 |
2.8275 |
2.8257 |
1.0845 |
1.0845 |
| H5 |
2.1357 |
2.5033 |
1.0789 |
3.4821 |
| 4.2641 |
1.7693 |
1.7694 |
3.7991 |
3.7991 |
| H6 |
2.1357 |
2.5033 |
3.4821 |
1.0789 |
4.2641 |
| 3.7991 |
3.7991 |
1.7693 |
1.7694 |
| H7 |
2.1403 |
3.0643 |
1.0845 |
2.8275 |
1.7693 |
3.7991 |
| 1.7464 |
3.1776 |
2.6507 |
| H8 |
2.1406 |
3.0660 |
1.0845 |
2.8257 |
1.7694 |
3.7991 |
1.7464 |
| 2.6507 |
3.1711 |
| H9 |
2.1403 |
3.0643 |
2.8275 |
1.0845 |
3.7991 |
1.7693 |
3.1776 |
2.6507 |
| 1.7464 |
| H10 |
2.1406 |
3.0660 |
2.8257 |
1.0845 |
3.7991 |
1.7694 |
2.6507 |
3.1711 |
1.7464 |
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Maximum atom distance is 4.2641Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.717 |
|
O2 |
C1 |
C4 |
121.717 |
|
C3 |
C1 |
C4 |
116.567 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.989 |
|
C1 |
C3 |
H7 |
110.026 |
|
C1 |
C3 |
H8 |
110.049 |
|
C1 |
C4 |
H6 |
109.989 |
|
C1 |
C4 |
H9 |
110.026 |
|
C1 |
C4 |
H10 |
110.049 |
|
H5 |
C3 |
H7 |
109.733 |
|
H5 |
C3 |
H8 |
109.744 |
|
H6 |
C4 |
H9 |
109.733 |
|
H6 |
C4 |
H10 |
109.744 |
|
H7 |
C3 |
H8 |
107.258 |
|
H9 |
C4 |
H10 |
107.258 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.