|
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 CH3COCH2 (Acetonyl radical)
2A" CS
1910171554
InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 INChIKey=HNUKTDKISXPDPA-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1494 |
0.0000 |
|
0.0969 |
-0.1137 |
0.0000 |
| O2 |
0.4528 |
1.2921 |
0.0000 |
|
0.4936 |
-1.2771 |
0.0000 |
| C3 |
-1.4226 |
-0.0733 |
0.0000 |
|
1.0351 |
0.9786 |
0.0000 |
| C4 |
0.9092 |
-1.0652 |
0.0000 |
|
-1.3829 |
0.2209 |
0.0000 |
| H5 |
-2.0826 |
0.7872 |
0.0000 |
|
2.0956 |
0.7518 |
0.0000 |
| H6 |
-1.8525 |
-1.0698 |
0.0000 |
|
0.7159 |
2.0159 |
0.0000 |
| H7 |
1.9508 |
-0.7421 |
0.0000 |
|
-1.9661 |
-0.7006 |
0.0000 |
| H8 |
0.7212 |
-1.6889 |
0.8808 |
|
-1.6444 |
0.8175 |
0.8808 |
| H9 |
0.7212 |
-1.6889 |
-0.8808 |
|
-1.6444 |
0.8175 |
-0.8808 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2291 |
1.4399 |
1.5172 |
2.1780 |
2.2177 |
2.1449 |
2.1623 |
2.1623 |
| O2 |
1.2291 |
| 2.3198 |
2.4011 |
2.5851 |
3.3005 |
2.5264 |
3.1200 |
3.1200 |
| C3 |
1.4399 |
2.3198 |
| 2.5339 |
1.0845 |
1.0853 |
3.4391 |
2.8252 |
2.8252 |
| C4 |
1.5172 |
2.4011 |
2.5339 |
| 3.5188 |
2.7616 |
1.0906 |
1.0955 |
1.0955 |
| H5 |
2.1780 |
2.5851 |
1.0845 |
3.5188 |
| 1.8712 |
4.3136 |
3.8429 |
3.8429 |
| H6 |
2.2177 |
3.3005 |
1.0853 |
2.7616 |
1.8712 |
| 3.8174 |
2.7898 |
2.7898 |
| H7 |
2.1449 |
2.5264 |
3.4391 |
1.0906 |
4.3136 |
3.8174 |
| 1.7844 |
1.7844 |
| H8 |
2.1623 |
3.1200 |
2.8252 |
1.0955 |
3.8429 |
2.7898 |
1.7844 |
| 1.7617 |
| H9 |
2.1623 |
3.1200 |
2.8252 |
1.0955 |
3.8429 |
2.7898 |
1.7844 |
1.7617 |
|
Maximum atom distance is 4.3136Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
120.513 |
|
O2 |
C1 |
C4 |
121.569 |
|
C3 |
C1 |
C4 |
117.918 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.590 |
|
C1 |
C3 |
H6 |
122.234 |
|
C1 |
C4 |
H7 |
109.588 |
|
C1 |
C4 |
H8 |
110.669 |
|
C1 |
C4 |
H9 |
110.669 |
|
H5 |
C3 |
H6 |
119.176 |
|
H7 |
C4 |
H8 |
109.419 |
|
H7 |
C4 |
H9 |
109.419 |
|
H8 |
C4 |
H9 |
107.032 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.