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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
B3LYP/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 |
0.1878 |
0.0000 |
|
0.1029 |
-0.1571 |
0.0000 |
C2 |
1.0646 |
-0.8593 |
0.0000 |
|
-1.3614 |
0.1359 |
0.0000 |
O3 |
0.1026 |
1.3649 |
0.0000 |
|
0.6618 |
-1.1981 |
0.0000 |
F4 |
-1.2390 |
-0.3900 |
0.0000 |
|
0.8230 |
1.0049 |
0.0000 |
H5 |
2.0432 |
-0.3907 |
0.0000 |
|
-1.9235 |
-0.7922 |
0.0000 |
H6 |
0.9499 |
-1.4947 |
0.8781 |
|
-1.6134 |
0.7303 |
0.8781 |
H7 |
0.9499 |
-1.4947 |
-0.8781 |
|
-1.6134 |
0.7303 |
-0.8781 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
C1 |
|
1.4933 |
1.1815 |
1.3671 |
2.1235 |
2.1223 |
2.1223 |
C2 |
1.4933 |
| 2.4234 |
2.3509 |
1.0851 |
1.0899 |
1.0899 |
O3 |
1.1815 |
2.4234 |
| 2.2089 |
2.6169 |
3.1091 |
3.1091 |
F4 |
1.3671 |
2.3509 |
2.2089 |
| 3.2822 |
2.6044 |
2.6044 |
H5 |
2.1235 |
1.0851 |
2.6169 |
3.2822 |
| 1.7848 |
1.7848 |
H6 |
2.1223 |
1.0899 |
3.1091 |
2.6044 |
1.7848 |
| 1.7562 |
H7 |
2.1223 |
1.0899 |
3.1091 |
2.6044 |
1.7848 |
1.7562 |
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Maximum atom distance is 3.2822Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
129.547 |
|
C2 |
C1 |
F4 |
110.471 |
O3 |
C1 |
F4 |
119.982 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
109.883 |
|
C1 |
C2 |
H6 |
109.498 |
C1 |
C2 |
H7 |
109.498 |
|
H5 |
C2 |
H6 |
110.286 |
H5 |
C2 |
H7 |
110.286 |
|
H6 |
C2 |
H7 |
107.349 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.