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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5707 |
0.4610 |
0.4265 |
|
-0.5678 |
0.4596 |
0.4319 |
| Br2 |
-1.2325 |
-0.1916 |
-0.0293 |
|
1.2307 |
-0.2030 |
-0.0281 |
| Cl3 |
1.8824 |
-0.6900 |
-0.0693 |
|
-1.8887 |
-0.6706 |
-0.0869 |
| F4 |
0.7869 |
1.6745 |
-0.2043 |
|
-0.7700 |
1.6851 |
-0.1799 |
| H5 |
0.6318 |
0.5999 |
1.4834 |
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-0.6313 |
0.5820 |
1.4907 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9712 |
1.8141 |
1.3846 |
1.0678 |
| Br2 |
1.9712 |
| 3.1548 |
2.7552 |
2.5279 |
| Cl3 |
1.8141 |
3.1548 |
| 2.6095 |
2.3746 |
| F4 |
1.3846 |
2.7552 |
2.6095 |
| 2.0067 |
| H5 |
1.0678 |
2.5279 |
2.3746 |
2.0067 |
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Maximum atom distance is 3.1548Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.841 |
|
Br2 |
C1 |
F4 |
109.126 |
|
Cl3 |
C1 |
F4 |
108.585 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
108.920 |
|
Cl3 |
C1 |
H5 |
108.162 |
|
F4 |
C1 |
H5 |
109.148 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.