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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.5708 |
-0.0945 |
0.0000 |
|
0.3725 |
-0.4325 |
-0.0945 |
| H2 |
-1.4535 |
0.5597 |
0.0000 |
|
0.9485 |
-1.1013 |
0.5597 |
| Cl3 |
0.8913 |
0.9284 |
0.0000 |
|
-0.5816 |
0.6754 |
0.9284 |
| F4 |
-0.5708 |
-0.8764 |
1.0871 |
|
1.1962 |
0.2769 |
-0.8764 |
| F5 |
-0.5708 |
-0.8764 |
-1.0871 |
|
-0.4513 |
-1.1419 |
-0.8764 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
F4 |
F5 |
| C1 |
|
1.0987 |
1.7844 |
1.3391 |
1.3391 |
| H2 |
1.0987 |
| 2.3736 |
2.0058 |
2.0058 |
| Cl3 |
1.7844 |
2.3736 |
| 2.5645 |
2.5645 |
| F4 |
1.3391 |
2.0058 |
2.5645 |
| 2.1742 |
| F5 |
1.3391 |
2.0058 |
2.5645 |
2.1742 |
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Maximum atom distance is 2.5645Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
109.556 |
|
F3 |
C1 |
Cl5 |
109.556 |
|
F4 |
C1 |
Cl5 |
108.550 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
108.475 |
|
H2 |
C1 |
F4 |
110.346 |
|
H2 |
C1 |
Cl5 |
110.346 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.