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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
B97D3/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1905 |
0.0000 |
|
0.1040 |
-0.1596 |
0.0000 |
C2 |
1.0727 |
-0.8549 |
0.0000 |
|
-1.3654 |
0.1310 |
0.0000 |
O3 |
0.0978 |
1.3744 |
0.0000 |
|
0.6681 |
-1.2050 |
0.0000 |
F4 |
-1.2437 |
-0.4045 |
0.0000 |
|
0.8215 |
1.0177 |
0.0000 |
H5 |
2.0530 |
-0.3797 |
0.0000 |
|
-1.9276 |
-0.8022 |
0.0000 |
H6 |
0.9611 |
-1.4944 |
0.8808 |
|
-1.6209 |
0.7277 |
0.8808 |
H7 |
0.9611 |
-1.4944 |
-0.8808 |
|
-1.6209 |
0.7277 |
-0.8808 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
C1 |
|
1.4979 |
1.1879 |
1.3787 |
2.1307 |
2.1304 |
2.1304 |
C2 |
1.4979 |
| 2.4332 |
2.3598 |
1.0894 |
1.0942 |
1.0942 |
O3 |
1.1879 |
2.4332 |
| 2.2280 |
2.6268 |
3.1227 |
3.1227 |
F4 |
1.3787 |
2.3598 |
2.2280 |
| 3.2968 |
2.6125 |
2.6125 |
H5 |
2.1307 |
1.0894 |
2.6268 |
3.2968 |
| 1.7918 |
1.7918 |
H6 |
2.1304 |
1.0942 |
3.1227 |
2.6125 |
1.7918 |
| 1.7617 |
H7 |
2.1304 |
1.0942 |
3.1227 |
2.6125 |
1.7918 |
1.7617 |
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Maximum atom distance is 3.2968Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
129.056 |
|
C2 |
C1 |
F4 |
110.476 |
O3 |
C1 |
F4 |
120.468 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
109.898 |
|
C1 |
C2 |
H6 |
109.602 |
C1 |
C2 |
H7 |
109.602 |
|
H5 |
C2 |
H6 |
110.229 |
H5 |
C2 |
H7 |
110.229 |
|
H6 |
C2 |
H7 |
107.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.