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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5686 |
0.4608 |
0.4057 |
|
-0.5657 |
0.4594 |
0.4113 |
| Br2 |
-1.1962 |
-0.1841 |
-0.0276 |
|
1.1945 |
-0.1950 |
-0.0265 |
| Cl3 |
1.8183 |
-0.6746 |
-0.0660 |
|
-1.8244 |
-0.6559 |
-0.0839 |
| F4 |
0.7705 |
1.6167 |
-0.2014 |
|
-0.7544 |
1.6272 |
-0.1769 |
| H5 |
0.6100 |
0.5945 |
1.4683 |
|
-0.6098 |
0.5755 |
1.4759 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9283 |
1.7531 |
1.3211 |
1.0718 |
| Br2 |
1.9283 |
| 3.0544 |
2.6723 |
2.4711 |
| Cl3 |
1.7531 |
3.0544 |
| 2.5231 |
2.3291 |
| F4 |
1.3211 |
2.6723 |
2.5231 |
| 1.9643 |
| H5 |
1.0718 |
2.4711 |
2.3291 |
1.9643 |
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Maximum atom distance is 3.0544Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.046 |
|
Br2 |
C1 |
F4 |
109.222 |
|
Cl3 |
C1 |
F4 |
109.516 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.447 |
|
Cl3 |
C1 |
H5 |
108.662 |
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F4 |
C1 |
H5 |
109.913 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.