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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHF2Cl (difluorochloromethane)
1A' CS
1910171554
InChI=1S/CHClF2/c2-1(3)4/h1H INChIKey=VOPWNXZWBYDODV-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5720 |
-0.0870 |
0.0000 |
|
0.3759 |
-0.4312 |
-0.0870 |
| H2 |
-1.4506 |
0.5537 |
0.0000 |
|
0.9531 |
-1.0935 |
0.5537 |
| Cl3 |
0.8929 |
0.9327 |
0.0000 |
|
-0.5867 |
0.6731 |
0.9327 |
| F4 |
-0.5720 |
-0.8826 |
1.0956 |
|
1.2018 |
0.2887 |
-0.8826 |
| F5 |
-0.5720 |
-0.8826 |
-1.0956 |
|
-0.4501 |
-1.1511 |
-0.8826 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
F4 |
F5 |
| C1 |
|
1.0874 |
1.7848 |
1.3541 |
1.3541 |
| H2 |
1.0874 |
| 2.3739 |
2.0088 |
2.0088 |
| Cl3 |
1.7848 |
2.3739 |
| 2.5771 |
2.5771 |
| F4 |
1.3541 |
2.0088 |
2.5771 |
| 2.1913 |
| F5 |
1.3541 |
2.0088 |
2.5771 |
2.1913 |
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Maximum atom distance is 2.5771Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
109.615 |
|
F3 |
C1 |
Cl5 |
109.615 |
|
F4 |
C1 |
Cl5 |
108.027 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.056 |
|
H2 |
C1 |
F4 |
110.257 |
|
H2 |
C1 |
Cl5 |
110.257 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.