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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
LSDA/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.1883 |
0.0000 |
|
0.1233 |
-0.1423 |
0.0000 |
C2 |
1.0816 |
-0.8249 |
0.0000 |
|
-1.3577 |
-0.0846 |
0.0000 |
O3 |
0.0615 |
1.3923 |
0.0000 |
|
0.8651 |
-1.0927 |
0.0000 |
F4 |
-1.2234 |
-0.4482 |
0.0000 |
|
0.6313 |
1.1397 |
0.0000 |
H5 |
2.0632 |
-0.3341 |
0.0000 |
|
-1.7783 |
-1.0983 |
0.0000 |
H6 |
0.9825 |
-1.4756 |
0.8864 |
|
-1.7088 |
0.4721 |
0.8864 |
H7 |
0.9825 |
-1.4756 |
-0.8864 |
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-1.7088 |
0.4721 |
-0.8864 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
C1 |
|
1.4821 |
1.2056 |
1.3790 |
2.1283 |
2.1259 |
2.1259 |
C2 |
1.4821 |
| 2.4407 |
2.3356 |
1.0975 |
1.1040 |
1.1040 |
O3 |
1.2056 |
2.4407 |
| 2.2446 |
2.6434 |
3.1399 |
3.1399 |
F4 |
1.3790 |
2.3356 |
2.2446 |
| 3.2886 |
2.5898 |
2.5898 |
H5 |
2.1283 |
1.0975 |
2.6434 |
3.2886 |
| 1.8046 |
1.8046 |
H6 |
2.1259 |
1.1040 |
3.1399 |
2.5898 |
1.8046 |
| 1.7728 |
H7 |
2.1259 |
1.1040 |
3.1399 |
2.5898 |
1.8046 |
1.7728 |
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Maximum atom distance is 3.2886Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
O3 |
130.204 |
|
C2 |
C1 |
F4 |
109.384 |
O3 |
C1 |
F4 |
120.412 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.304 |
|
C1 |
C2 |
H6 |
109.718 |
C1 |
C2 |
H7 |
109.718 |
|
H5 |
C2 |
H6 |
110.114 |
H5 |
C2 |
H7 |
110.114 |
|
H6 |
C2 |
H7 |
106.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.