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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 CHFCl2 (fluorodichloromethane)
1A' CS
1910171554
InChI=1S/CHCl2F/c2-1(3)4/h1H INChIKey=UMNKXPULIDJLSU-UHFFFAOYSA-N
mPW1PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1768 |
0.5211 |
0.0000 |
|
-0.2428 |
0.4610 |
-0.1768 |
| H2 |
-1.0815 |
1.1255 |
0.0000 |
|
-0.5244 |
0.9959 |
-1.0815 |
| F3 |
0.9058 |
1.3095 |
0.0000 |
|
-0.6101 |
1.1587 |
0.9058 |
| Cl4 |
-0.1768 |
-0.4717 |
1.4677 |
|
1.5184 |
0.2664 |
-0.1768 |
| Cl5 |
-0.1768 |
-0.4717 |
-1.4677 |
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-1.0789 |
-1.1012 |
-0.1768 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Cl4 |
Cl5 |
| C1 |
|
1.0880 |
1.3393 |
1.7719 |
1.7719 |
| H2 |
1.0880 |
| 1.9958 |
2.3502 |
2.3502 |
| F3 |
1.3393 |
1.9958 |
| 2.5493 |
2.5493 |
| Cl4 |
1.7719 |
2.3502 |
2.5493 |
| 2.9354 |
| Cl5 |
1.7719 |
2.3502 |
2.5493 |
2.9354 |
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Maximum atom distance is 2.9354Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Cl4 |
109.260 |
|
F3 |
C1 |
Cl5 |
109.260 |
|
Cl4 |
C1 |
Cl5 |
111.851 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.186 |
|
H2 |
C1 |
Cl4 |
108.134 |
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H2 |
C1 |
Cl5 |
108.134 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.