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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 CHF2Cl (difluorochloromethane)
1A' CS
1910171554
InChI=1S/CHClF2/c2-1(3)4/h1H INChIKey=VOPWNXZWBYDODV-UHFFFAOYSA-N
B1B95/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.5714 |
-0.0937 |
0.0000 |
|
0.3743 |
-0.4316 |
-0.0937 |
H2 |
-1.4404 |
0.5654 |
0.0000 |
|
0.9437 |
-1.0882 |
0.5654 |
Cl3 |
0.8913 |
0.9158 |
0.0000 |
|
-0.5840 |
0.6734 |
0.9158 |
F4 |
-0.5714 |
-0.8651 |
1.0781 |
|
1.1888 |
0.2747 |
-0.8651 |
F5 |
-0.5714 |
-0.8651 |
-1.0781 |
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-0.4402 |
-1.1380 |
-0.8651 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
F4 |
F5 |
C1 |
|
1.0908 |
1.7773 |
1.3257 |
1.3257 |
H2 |
1.0908 |
| 2.3580 |
1.9910 |
1.9910 |
Cl3 |
1.7773 |
2.3580 |
| 2.5443 |
2.5443 |
F4 |
1.3257 |
1.9910 |
2.5443 |
| 2.1562 |
F5 |
1.3257 |
1.9910 |
2.5443 |
2.1562 |
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Maximum atom distance is 2.5443Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
F4 |
109.302 |
|
F3 |
C1 |
Cl5 |
109.302 |
F4 |
C1 |
Cl5 |
108.829 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
108.209 |
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H2 |
C1 |
F4 |
110.588 |
H2 |
C1 |
Cl5 |
110.588 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.