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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 CH2FCl (fluorochloromethane)
1A' CS
1910171554
InChI=1S/CH2ClF/c2-1-3/h1H2 INChIKey=XWCDCDSDNJVCLO-UHFFFAOYSA-N
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.8037 |
0.0000 |
|
0.5446 |
0.5911 |
0.0000 |
| F2 |
1.3596 |
0.7541 |
0.0000 |
|
1.5109 |
-0.3667 |
0.0000 |
| Cl3 |
-0.6789 |
-0.8366 |
0.0000 |
|
-1.0662 |
-0.1552 |
0.0000 |
| H4 |
-0.3476 |
1.3062 |
0.8971 |
|
0.6295 |
1.1962 |
0.8971 |
| H5 |
-0.3476 |
1.3062 |
-0.8971 |
|
0.6295 |
1.1962 |
-0.8971 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Cl3 |
H4 |
H5 |
| C1 |
|
1.3605 |
1.7753 |
1.0854 |
1.0854 |
| F2 |
1.3605 |
| 2.5857 |
2.0061 |
2.0061 |
| Cl3 |
1.7753 |
2.5857 |
| 2.3465 |
2.3465 |
| H4 |
1.0854 |
2.0061 |
2.3465 |
| 1.7942 |
| H5 |
1.0854 |
2.0061 |
2.3465 |
1.7942 |
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Maximum atom distance is 2.5857Å
between atoms F2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Cl3 |
110.393 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.690 |
|
F2 |
C1 |
H5 |
109.690 |
|
Cl3 |
C1 |
H4 |
107.775 |
|
Cl3 |
C1 |
H5 |
107.775 |
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H4 |
C1 |
H5 |
111.485 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.