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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
QCISD/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5503 |
0.4632 |
0.4148 |
|
-0.5473 |
0.4616 |
0.4206 |
| Br2 |
-1.1877 |
-0.1897 |
-0.0285 |
|
1.1859 |
-0.2010 |
-0.0273 |
| Cl3 |
1.8185 |
-0.6729 |
-0.0674 |
|
-1.8247 |
-0.6535 |
-0.0854 |
| F4 |
0.7496 |
1.6335 |
-0.2043 |
|
-0.7326 |
1.6441 |
-0.1794 |
| H5 |
0.6089 |
0.5981 |
1.4910 |
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-0.6087 |
0.5788 |
1.4987 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9089 |
1.7695 |
1.3389 |
1.0862 |
| Br2 |
1.9089 |
| 3.0450 |
2.6661 |
2.4815 |
| Cl3 |
1.7695 |
3.0450 |
| 2.5457 |
2.3467 |
| F4 |
1.3389 |
2.6661 |
2.5457 |
| 1.9915 |
| H5 |
1.0862 |
2.4815 |
2.3467 |
1.9915 |
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Maximum atom distance is 3.0450Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
111.694 |
|
Br2 |
C1 |
F4 |
109.091 |
|
Cl3 |
C1 |
F4 |
109.179 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
108.765 |
|
Cl3 |
C1 |
H5 |
108.123 |
|
F4 |
C1 |
H5 |
109.973 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.