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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
wB97X-D/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1841 |
0.0000 |
|
-0.1117 |
0.1463 |
0.0000 |
C2 |
1.0490 |
-0.8811 |
0.0000 |
|
1.3685 |
-0.0639 |
0.0000 |
O3 |
0.1275 |
1.3642 |
0.0000 |
|
-0.7263 |
1.1618 |
0.0000 |
F4 |
-1.2445 |
-0.3645 |
0.0000 |
|
-0.7681 |
-1.0449 |
0.0000 |
H5 |
2.0360 |
-0.4220 |
0.0000 |
|
1.8745 |
0.8998 |
0.0000 |
H6 |
0.9251 |
-1.5144 |
0.8819 |
|
1.6542 |
-0.6425 |
0.8819 |
H7 |
0.9251 |
-1.5144 |
-0.8819 |
|
1.6542 |
-0.6425 |
-0.8819 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
C1 |
|
1.4950 |
1.1870 |
1.3601 |
2.1243 |
2.1257 |
2.1257 |
C2 |
1.4950 |
| 2.4270 |
2.3510 |
1.0885 |
1.0928 |
1.0928 |
O3 |
1.1870 |
2.4270 |
| 2.2071 |
2.6140 |
3.1146 |
3.1146 |
F4 |
1.3601 |
2.3510 |
2.2071 |
| 3.2810 |
2.6091 |
2.6091 |
H5 |
2.1243 |
1.0885 |
2.6140 |
3.2810 |
| 1.7903 |
1.7903 |
H6 |
2.1257 |
1.0928 |
3.1146 |
2.6091 |
1.7903 |
| 1.7639 |
H7 |
2.1257 |
1.0928 |
3.1146 |
2.6091 |
1.7903 |
1.7639 |
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Maximum atom distance is 3.2810Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
129.270 |
|
C2 |
C1 |
F4 |
110.772 |
O3 |
C1 |
F4 |
119.958 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
109.618 |
|
C1 |
C2 |
H6 |
109.473 |
C1 |
C2 |
H7 |
109.473 |
|
H5 |
C2 |
H6 |
110.318 |
H5 |
C2 |
H7 |
110.318 |
|
H6 |
C2 |
H7 |
107.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.