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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5771 |
-0.0961 |
0.0000 |
|
0.3761 |
-0.4377 |
-0.0961 |
| H2 |
-1.4642 |
0.5685 |
0.0000 |
|
0.9543 |
-1.1105 |
0.5685 |
| Cl3 |
0.9009 |
0.9365 |
0.0000 |
|
-0.5871 |
0.6832 |
0.9365 |
| F4 |
-0.5771 |
-0.8840 |
1.0978 |
|
1.2088 |
0.2778 |
-0.8840 |
| F5 |
-0.5771 |
-0.8840 |
-1.0978 |
|
-0.4565 |
-1.1532 |
-0.8840 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
F4 |
F5 |
| C1 |
|
1.1085 |
1.8030 |
1.3513 |
1.3513 |
| H2 |
1.1085 |
| 2.3935 |
2.0254 |
2.0254 |
| Cl3 |
1.8030 |
2.3935 |
| 2.5892 |
2.5892 |
| F4 |
1.3513 |
2.0254 |
2.5892 |
| 2.1956 |
| F5 |
1.3513 |
2.0254 |
2.5892 |
2.1956 |
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Maximum atom distance is 2.5892Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
109.509 |
|
F3 |
C1 |
Cl5 |
109.509 |
|
F4 |
C1 |
Cl5 |
108.667 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
108.214 |
|
H2 |
C1 |
F4 |
110.464 |
|
H2 |
C1 |
Cl5 |
110.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.