|
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
B3LYPultrafine/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 |
0.1850 |
|
0.0000 |
0.1850 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3942 |
|
0.0000 |
1.3942 |
0.0000 |
| C3 |
0.0000 |
1.2881 |
-0.6117 |
|
1.2881 |
-0.6117 |
-0.0001 |
| C4 |
0.0000 |
-1.2881 |
-0.6117 |
|
-1.2881 |
-0.6117 |
0.0001 |
| H5 |
-0.0002 |
2.1410 |
0.0616 |
|
2.1410 |
0.0616 |
-0.0003 |
| H6 |
0.0002 |
-2.1410 |
0.0616 |
|
-2.1410 |
0.0616 |
0.0003 |
| H7 |
0.8774 |
1.3316 |
-1.2610 |
|
1.3316 |
-1.2610 |
0.8774 |
| H8 |
-0.8763 |
1.3316 |
-1.2623 |
|
1.3316 |
-1.2623 |
-0.8764 |
| H9 |
-0.8774 |
-1.3316 |
-1.2610 |
|
-1.3316 |
-1.2610 |
-0.8774 |
| H10 |
0.8763 |
-1.3316 |
-1.2623 |
|
-1.3316 |
-1.2623 |
0.8764 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2091 |
1.5146 |
1.5146 |
2.1445 |
2.1445 |
2.1527 |
2.1531 |
2.1527 |
2.1531 |
| O2 |
1.2091 |
| 2.3838 |
2.3838 |
2.5218 |
2.5218 |
3.0972 |
3.0980 |
3.0972 |
3.0980 |
| C3 |
1.5146 |
2.3838 |
| 2.5761 |
1.0866 |
3.4945 |
1.0924 |
1.0923 |
2.8380 |
2.8379 |
| C4 |
1.5146 |
2.3838 |
2.5761 |
| 3.4945 |
1.0866 |
2.8380 |
2.8379 |
1.0924 |
1.0923 |
| H5 |
2.1445 |
2.5218 |
1.0866 |
3.4945 |
| 4.2819 |
1.7817 |
1.7820 |
3.8181 |
3.8183 |
| H6 |
2.1445 |
2.5218 |
3.4945 |
1.0866 |
4.2819 |
| 3.8181 |
3.8183 |
1.7817 |
1.7820 |
| H7 |
2.1527 |
3.0972 |
1.0924 |
2.8380 |
1.7817 |
3.8181 |
| 1.7538 |
3.1894 |
2.6632 |
| H8 |
2.1531 |
3.0980 |
1.0923 |
2.8379 |
1.7820 |
3.8183 |
1.7538 |
| 2.6632 |
3.1882 |
| H9 |
2.1527 |
3.0972 |
2.8380 |
1.0924 |
3.8181 |
1.7817 |
3.1894 |
2.6632 |
| 1.7538 |
| H10 |
2.1531 |
3.0980 |
2.8379 |
1.0923 |
3.8183 |
1.7820 |
2.6632 |
3.1882 |
1.7538 |
|
Maximum atom distance is 4.2819Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
121.739 |
|
O2 |
C1 |
C4 |
121.739 |
|
C3 |
C1 |
C4 |
116.521 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
109.971 |
|
C1 |
C3 |
H7 |
110.277 |
|
C1 |
C3 |
H8 |
110.317 |
|
C1 |
C4 |
H6 |
109.971 |
|
C1 |
C4 |
H9 |
110.277 |
|
C1 |
C4 |
H10 |
110.317 |
|
H5 |
C3 |
H7 |
109.700 |
|
H5 |
C3 |
H8 |
109.733 |
|
H6 |
C4 |
H9 |
109.700 |
|
H6 |
C4 |
H10 |
109.733 |
|
H7 |
C3 |
H8 |
106.789 |
|
H9 |
C4 |
H10 |
106.789 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.