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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.1873 |
0.0000 |
|
0.1144 |
-0.1483 |
0.0000 |
| C2 |
1.1325 |
-0.7855 |
0.0000 |
|
-1.3765 |
-0.0701 |
0.0000 |
| O3 |
0.0136 |
1.3963 |
0.0000 |
|
0.8424 |
-1.1137 |
0.0000 |
| F4 |
-1.2358 |
-0.4965 |
0.0000 |
|
0.6749 |
1.1481 |
0.0000 |
| H5 |
2.0815 |
-0.2501 |
0.0000 |
|
-1.8006 |
-1.0737 |
0.0000 |
| H6 |
1.0684 |
-1.4314 |
0.8817 |
|
-1.7203 |
0.4804 |
0.8817 |
| H7 |
1.0684 |
-1.4314 |
-0.8817 |
|
-1.7203 |
0.4804 |
-0.8817 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4929 |
1.2091 |
1.4123 |
2.1269 |
2.1305 |
2.1305 |
| C2 |
1.4929 |
| 2.4520 |
2.3858 |
1.0896 |
1.0948 |
1.0948 |
| O3 |
1.2091 |
2.4520 |
| 2.2680 |
2.6433 |
3.1442 |
3.1442 |
| F4 |
1.4123 |
2.3858 |
2.2680 |
| 3.3264 |
2.6383 |
2.6383 |
| H5 |
2.1269 |
1.0896 |
2.6433 |
3.3264 |
| 1.7886 |
1.7886 |
| H6 |
2.1305 |
1.0948 |
3.1442 |
2.6383 |
1.7886 |
| 1.7634 |
| H7 |
2.1305 |
1.0948 |
3.1442 |
2.6383 |
1.7886 |
1.7634 |
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Maximum atom distance is 3.3264Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
O3 |
130.018 |
|
C2 |
C1 |
F4 |
110.381 |
|
O3 |
C1 |
F4 |
119.601 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
109.908 |
|
C1 |
C2 |
H6 |
109.877 |
|
C1 |
C2 |
H7 |
109.877 |
|
H5 |
C2 |
H6 |
109.930 |
|
H5 |
C2 |
H7 |
109.930 |
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H6 |
C2 |
H7 |
107.281 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.