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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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5666 |
0.4630 |
0.4068 |
|
-0.5636 |
0.4615 |
0.4126 |
| Br2 |
-1.1967 |
-0.1850 |
-0.0277 |
|
1.1950 |
-0.1959 |
-0.0266 |
| Cl3 |
1.8213 |
-0.6740 |
-0.0660 |
|
-1.8274 |
-0.6553 |
-0.0838 |
| F4 |
0.7681 |
1.6175 |
-0.2021 |
|
-0.7519 |
1.6279 |
-0.1775 |
| H5 |
0.6097 |
0.5966 |
1.4693 |
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-0.6095 |
0.5776 |
1.4770 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9281 |
1.7580 |
1.3207 |
1.0717 |
| Br2 |
1.9281 |
| 3.0576 |
2.6720 |
2.4729 |
| Cl3 |
1.7580 |
3.0576 |
| 2.5255 |
2.3322 |
| F4 |
1.3207 |
2.6720 |
2.5255 |
| 1.9649 |
| H5 |
1.0717 |
2.4729 |
2.3322 |
1.9649 |
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Maximum atom distance is 3.0576Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.008 |
|
Br2 |
C1 |
F4 |
109.235 |
|
Cl3 |
C1 |
F4 |
109.415 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.588 |
|
Cl3 |
C1 |
H5 |
108.571 |
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F4 |
C1 |
H5 |
109.996 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.