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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 CH3COF (Acetyl fluoride)
1A' NULL
1910171554
InChI=1S/C2H3FO/c1-2(3)4/h1H3 INChIKey=JUCMRTZQCZRJDC-UHFFFAOYSA-N
PM6
Point group is Cs
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.1651 |
0.0000 |
C2 |
1.1209 |
-0.8030 |
0.0000 |
O3 |
-0.0148 |
1.3593 |
0.0000 |
F4 |
-1.2119 |
-0.4259 |
0.0000 |
H5 |
2.0948 |
-0.2840 |
0.0000 |
H6 |
1.1026 |
-1.4649 |
0.8833 |
H7 |
1.1026 |
-1.4649 |
-0.8833 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
C1 |
|
1.4812 |
1.1942 |
1.3484 |
2.1424 |
2.1571 |
2.1571 |
C2 |
1.4812 |
| 2.4424 |
2.3631 |
1.1035 |
1.1039 |
1.1039 |
O3 |
1.1942 |
2.4424 |
| 2.1494 |
2.6741 |
3.1630 |
3.1630 |
F4 |
1.3484 |
2.3631 |
2.1494 |
| 3.3098 |
2.6864 |
2.6864 |
H5 |
2.1424 |
1.1035 |
2.6741 |
3.3098 |
| 1.7774 |
1.7774 |
H6 |
2.1571 |
1.1039 |
3.1630 |
2.6864 |
1.7774 |
| 1.7666 |
H7 |
2.1571 |
1.1039 |
3.1630 |
2.6864 |
1.7774 |
1.7666 |
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Maximum atom distance is 3.3098Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
131.527 |
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C2 |
C1 |
F4 |
113.184 |
O3 |
C1 |
F4 |
115.289 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.128 |
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C1 |
C2 |
H6 |
112.293 |
C1 |
C2 |
H7 |
112.293 |
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H5 |
C2 |
H6 |
107.254 |
H5 |
C2 |
H7 |
107.254 |
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H6 |
C2 |
H7 |
106.292 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.