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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 CH3COF (Acetyl fluoride)
1A' NULL
1910171554
InChI=1S/C2H3FO/c1-2(3)4/h1H3 INChIKey=JUCMRTZQCZRJDC-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1903 |
0.0000 |
|
-0.1057 |
0.1583 |
0.0000 |
| C2 |
1.0841 |
-0.8422 |
0.0000 |
|
1.3693 |
-0.0985 |
0.0000 |
| O3 |
0.0807 |
1.3755 |
0.0000 |
|
-0.6966 |
1.1888 |
0.0000 |
| F4 |
-1.2409 |
-0.4191 |
0.0000 |
|
-0.7994 |
-1.0376 |
0.0000 |
| H5 |
2.0586 |
-0.3552 |
0.0000 |
|
1.9093 |
0.8475 |
0.0000 |
| H6 |
0.9796 |
-1.4826 |
0.8810 |
|
1.6379 |
-0.6891 |
0.8810 |
| H7 |
0.9796 |
-1.4826 |
-0.8810 |
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1.6379 |
-0.6891 |
-0.8810 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4972 |
1.1879 |
1.3825 |
2.1296 |
2.1294 |
2.1294 |
| C2 |
1.4972 |
| 2.4341 |
2.3633 |
1.0893 |
1.0941 |
1.0941 |
| O3 |
1.1879 |
2.4341 |
| 2.2288 |
2.6282 |
3.1229 |
3.1229 |
| F4 |
1.3825 |
2.3633 |
2.2288 |
| 3.3001 |
2.6149 |
2.6149 |
| H5 |
2.1296 |
1.0893 |
2.6282 |
3.3001 |
| 1.7919 |
1.7919 |
| H6 |
2.1294 |
1.0941 |
3.1229 |
2.6149 |
1.7919 |
| 1.7619 |
| H7 |
2.1294 |
1.0941 |
3.1229 |
2.6149 |
1.7919 |
1.7619 |
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Maximum atom distance is 3.3001Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
129.706 |
|
C2 |
C1 |
F4 |
110.240 |
|
O3 |
C1 |
F4 |
120.054 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
109.844 |
|
C1 |
C2 |
H6 |
109.541 |
|
C1 |
C2 |
H7 |
109.541 |
|
H5 |
C2 |
H6 |
110.309 |
|
H5 |
C2 |
H7 |
110.309 |
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H6 |
C2 |
H7 |
107.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.