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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
CCD/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5734 |
0.4410 |
0.4192 |
|
-0.5707 |
0.4395 |
0.4243 |
| Br2 |
-1.2059 |
-0.1838 |
-0.0289 |
|
1.2042 |
-0.1950 |
-0.0276 |
| Cl3 |
1.8309 |
-0.6798 |
-0.0694 |
|
-1.8370 |
-0.6608 |
-0.0872 |
| F4 |
0.7808 |
1.6393 |
-0.2018 |
|
-0.7642 |
1.6499 |
-0.1775 |
| H5 |
0.6142 |
0.5912 |
1.4913 |
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-0.6142 |
0.5724 |
1.4987 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9383 |
1.7538 |
1.3655 |
1.0834 |
| Br2 |
1.9383 |
| 3.0773 |
2.7020 |
2.4949 |
| Cl3 |
1.7538 |
3.0773 |
| 2.5492 |
2.3519 |
| F4 |
1.3655 |
2.7020 |
2.5492 |
| 1.9983 |
| H5 |
1.0834 |
2.4949 |
2.3519 |
1.9983 |
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Maximum atom distance is 3.0773Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.818 |
|
Br2 |
C1 |
F4 |
108.491 |
|
Cl3 |
C1 |
F4 |
108.979 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.943 |
|
Cl3 |
C1 |
H5 |
109.708 |
|
F4 |
C1 |
H5 |
108.822 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.