|
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
B1B95/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1467 |
0.0000 |
|
-0.0948 |
0.1119 |
0.0000 |
| O2 |
0.4650 |
1.2823 |
0.0000 |
|
-0.4742 |
1.2789 |
0.0000 |
| C3 |
-1.4177 |
-0.0558 |
0.0000 |
|
-1.0456 |
-0.9590 |
0.0000 |
| C4 |
0.8948 |
-1.0722 |
0.0000 |
|
1.3758 |
-0.2396 |
0.0000 |
| H5 |
-2.0631 |
0.8124 |
0.0000 |
|
-2.0993 |
-0.7138 |
0.0000 |
| H6 |
-1.8601 |
-1.0439 |
0.0000 |
|
-0.7444 |
-1.9988 |
0.0000 |
| H7 |
1.9356 |
-0.7565 |
0.0000 |
|
1.9659 |
0.6740 |
0.0000 |
| H8 |
0.7026 |
-1.6917 |
0.8788 |
|
1.6296 |
-0.8365 |
0.8788 |
| H9 |
0.7026 |
-1.6917 |
-0.8788 |
|
1.6296 |
-0.8365 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2272 |
1.4321 |
1.5120 |
2.1679 |
2.2084 |
2.1360 |
2.1553 |
2.1553 |
| O2 |
1.2272 |
| 2.3097 |
2.3934 |
2.5714 |
3.2889 |
2.5139 |
3.1102 |
3.1102 |
| C3 |
1.4321 |
2.3097 |
| 2.5261 |
1.0818 |
1.0826 |
3.4258 |
2.8186 |
2.8186 |
| C4 |
1.5120 |
2.3934 |
2.5261 |
| 3.5073 |
2.7550 |
1.0876 |
1.0923 |
1.0923 |
| H5 |
2.1679 |
2.5714 |
1.0818 |
3.5073 |
| 1.8674 |
4.2955 |
3.8331 |
3.8331 |
| H6 |
2.2084 |
3.2889 |
1.0826 |
2.7550 |
1.8674 |
| 3.8065 |
2.7856 |
2.7856 |
| H7 |
2.1360 |
2.5139 |
3.4258 |
1.0876 |
4.2955 |
3.8065 |
| 1.7796 |
1.7796 |
| H8 |
2.1553 |
3.1102 |
2.8186 |
1.0923 |
3.8331 |
2.7856 |
1.7796 |
| 1.7577 |
| H9 |
2.1553 |
3.1102 |
2.8186 |
1.0923 |
3.8331 |
2.7856 |
1.7796 |
1.7577 |
|
Maximum atom distance is 4.2955Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
120.390 |
|
O2 |
C1 |
C4 |
121.450 |
|
C3 |
C1 |
C4 |
118.160 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.502 |
|
C1 |
C3 |
H6 |
122.242 |
|
C1 |
C4 |
H7 |
109.415 |
|
C1 |
C4 |
H8 |
110.673 |
|
C1 |
C4 |
H9 |
110.673 |
|
H5 |
C3 |
H6 |
119.257 |
|
H7 |
C4 |
H8 |
109.451 |
|
H7 |
C4 |
H9 |
109.451 |
|
H8 |
C4 |
H9 |
107.140 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.