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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 CHFClBr (fluorochlorobromomethane)
1A C1
1910171554
InChI=1S/CHBrClF/c2-1(3)4/h1H/t1-/m0/s1 INChIKey=YNKZSBSRKWVMEZ-SFOWXEAESA-N
B1B95/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5611 |
0.4781 |
0.4326 |
|
-0.5578 |
0.4770 |
0.4380 |
| Br2 |
-1.2191 |
-0.1956 |
-0.0298 |
|
1.2172 |
-0.2077 |
-0.0284 |
| Cl3 |
1.8674 |
-0.6943 |
-0.0691 |
|
-1.8741 |
-0.6739 |
-0.0867 |
| F4 |
0.7717 |
1.6858 |
-0.2095 |
|
-0.7537 |
1.6967 |
-0.1857 |
| H5 |
0.6126 |
0.6097 |
1.5055 |
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-0.6120 |
0.5923 |
1.5127 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9589 |
1.8255 |
1.3839 |
1.0822 |
| Br2 |
1.9589 |
| 3.1268 |
2.7451 |
2.5221 |
| Cl3 |
1.8255 |
3.1268 |
| 2.6239 |
2.3988 |
| F4 |
1.3839 |
2.7451 |
2.6239 |
| 2.0308 |
| H5 |
1.0822 |
2.5221 |
2.3988 |
2.0308 |
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Maximum atom distance is 3.1268Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
111.380 |
|
Br2 |
C1 |
F4 |
109.205 |
|
Cl3 |
C1 |
F4 |
108.908 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
108.608 |
|
Cl3 |
C1 |
H5 |
108.455 |
|
F4 |
C1 |
H5 |
110.280 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.