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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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Geometry for CH3CO (Acetyl radical)
2A' CS
1910171554
InChI=1S/C2H3O/c1-2-3/h1H3 INChIKey=TUCNEACPLKLKNU-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G*
Point group is Cs
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.9759 |
-0.6536 |
0.0000 |
C2 |
0.0000 |
0.5057 |
0.0000 |
O3 |
1.1925 |
0.4558 |
0.0000 |
H4 |
-0.4504 |
-1.6129 |
0.0000 |
H5 |
-1.6173 |
-0.5732 |
0.8806 |
H6 |
-1.6173 |
-0.5732 |
-0.8806 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
C1 |
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1.5153 |
2.4357 |
1.0939 |
1.0924 |
1.0924 |
C2 |
1.5153 |
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1.1936 |
2.1660 |
2.1343 |
2.1343 |
O3 |
2.4357 |
1.1936 |
| 2.6418 |
3.1192 |
3.1192 |
H4 |
1.0939 |
2.1660 |
2.6418 |
| 1.7939 |
1.7939 |
H5 |
1.0924 |
2.1343 |
3.1192 |
1.7939 |
| 1.7611 |
H6 |
1.0924 |
2.1343 |
3.1192 |
1.7939 |
1.7611 |
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Maximum atom distance is 3.1192Å
between atoms O3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
127.698 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
111.199 |
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C2 |
C1 |
H5 |
108.779 |
C2 |
C1 |
H6 |
108.779 |
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H4 |
C1 |
H5 |
110.277 |
H4 |
C1 |
H6 |
110.277 |
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H5 |
C1 |
H6 |
107.433 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.