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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 CH3COCH2 (Acetonyl radical)
2A" CS
1910171554
InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 INChIKey=HNUKTDKISXPDPA-UHFFFAOYSA-N
B3PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1433 |
0.0000 |
|
0.1053 |
-0.0972 |
0.0000 |
| O2 |
0.4544 |
1.2934 |
0.0000 |
|
1.2586 |
-0.5434 |
0.0000 |
| C3 |
-1.4262 |
-0.0704 |
0.0000 |
|
-1.0191 |
-1.0002 |
0.0000 |
| C4 |
0.9114 |
-1.0655 |
0.0000 |
|
-0.1648 |
1.3924 |
0.0000 |
| H5 |
-2.0847 |
0.7976 |
0.0000 |
|
-0.8280 |
-2.0728 |
0.0000 |
| H6 |
-1.8611 |
-1.0707 |
0.0000 |
|
-2.0491 |
-0.6413 |
0.0000 |
| H7 |
1.9559 |
-0.7383 |
0.0000 |
|
0.7842 |
1.9380 |
0.0000 |
| H8 |
0.7216 |
-1.6899 |
0.8854 |
|
-0.7523 |
1.6765 |
0.8854 |
| H9 |
0.7216 |
-1.6899 |
-0.8854 |
|
-0.7523 |
1.6765 |
-0.8854 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2366 |
1.4421 |
1.5139 |
2.1850 |
2.2221 |
2.1454 |
2.1600 |
2.1600 |
| O2 |
1.2366 |
| 2.3231 |
2.4027 |
2.5871 |
3.3092 |
2.5263 |
3.1234 |
3.1234 |
| C3 |
1.4421 |
2.3231 |
| 2.5405 |
1.0896 |
1.0907 |
3.4474 |
2.8319 |
2.8319 |
| C4 |
1.5139 |
2.4027 |
2.5405 |
| 3.5281 |
2.7725 |
1.0946 |
1.0999 |
1.0999 |
| H5 |
2.1850 |
2.5871 |
1.0896 |
3.5281 |
| 1.8816 |
4.3227 |
3.8532 |
3.8532 |
| H6 |
2.2221 |
3.3092 |
1.0907 |
2.7725 |
1.8816 |
| 3.8315 |
2.7997 |
2.7997 |
| H7 |
2.1454 |
2.5263 |
3.4474 |
1.0946 |
4.3227 |
3.8315 |
| 1.7925 |
1.7925 |
| H8 |
2.1600 |
3.1234 |
2.8319 |
1.0999 |
3.8532 |
2.7997 |
1.7925 |
| 1.7708 |
| H9 |
2.1600 |
3.1234 |
2.8319 |
1.0999 |
3.8532 |
2.7997 |
1.7925 |
1.7708 |
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Maximum atom distance is 4.3227Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
C3 |
120.084 |
|
O2 |
C1 |
C4 |
121.425 |
|
C3 |
C1 |
C4 |
118.491 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
118.664 |
|
C1 |
C3 |
H6 |
122.025 |
|
C1 |
C4 |
H7 |
109.621 |
|
C1 |
C4 |
H8 |
110.453 |
|
C1 |
C4 |
H9 |
110.453 |
|
H5 |
C3 |
H6 |
119.311 |
|
H7 |
C4 |
H8 |
109.530 |
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H7 |
C4 |
H9 |
109.530 |
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H8 |
C4 |
H9 |
107.215 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.