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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
CCSD/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5702 |
0.4591 |
0.4113 |
|
-0.5673 |
0.4577 |
0.4168 |
| Br2 |
-1.2077 |
-0.1867 |
-0.0283 |
|
1.2060 |
-0.1979 |
-0.0271 |
| Cl3 |
1.8383 |
-0.6812 |
-0.0672 |
|
-1.8445 |
-0.6622 |
-0.0850 |
| F4 |
0.7763 |
1.6404 |
-0.2021 |
|
-0.7597 |
1.6509 |
-0.1775 |
| H5 |
0.6119 |
0.5978 |
1.4846 |
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-0.6116 |
0.5789 |
1.4921 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9420 |
1.7713 |
1.3469 |
1.0830 |
| Br2 |
1.9420 |
| 3.0861 |
2.7027 |
2.4930 |
| Cl3 |
1.7713 |
3.0861 |
| 2.5566 |
2.3554 |
| F4 |
1.3469 |
2.7027 |
2.5566 |
| 1.9897 |
| H5 |
1.0830 |
2.4930 |
2.3554 |
1.9897 |
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Maximum atom distance is 3.0861Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.344 |
|
Br2 |
C1 |
F4 |
109.187 |
|
Cl3 |
C1 |
F4 |
109.398 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.586 |
|
Cl3 |
C1 |
H5 |
108.818 |
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F4 |
C1 |
H5 |
109.461 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.