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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6321 |
-0.1109 |
0.0000 |
|
0.4169 |
-0.4751 |
-0.1109 |
| H2 |
-1.4351 |
0.6183 |
0.0000 |
|
0.9465 |
-1.0787 |
0.6183 |
| Cl3 |
0.9768 |
0.9414 |
0.0000 |
|
-0.6443 |
0.7342 |
0.9414 |
| F4 |
-0.6321 |
-0.8865 |
1.1172 |
|
1.2567 |
0.2617 |
-0.8865 |
| F5 |
-0.6321 |
-0.8865 |
-1.1172 |
|
-0.4228 |
-1.2120 |
-0.8865 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
F4 |
F5 |
| C1 |
|
1.0846 |
1.9225 |
1.3601 |
1.3601 |
| H2 |
1.0846 |
| 2.4335 |
2.0390 |
2.0390 |
| Cl3 |
1.9225 |
2.4335 |
| 2.6792 |
2.6792 |
| F4 |
1.3601 |
2.0390 |
2.6792 |
| 2.2344 |
| F5 |
1.3601 |
2.0390 |
2.6792 |
2.2344 |
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Maximum atom distance is 2.6792Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
F4 |
108.190 |
|
F3 |
C1 |
Cl5 |
108.190 |
|
F4 |
C1 |
Cl5 |
110.458 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
104.570 |
|
H2 |
C1 |
F4 |
112.545 |
|
H2 |
C1 |
Cl5 |
112.545 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.