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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
MP2/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5491 |
0.4614 |
0.4139 |
|
-0.5461 |
0.4599 |
0.4195 |
| Br2 |
-1.1840 |
-0.1890 |
-0.0285 |
|
1.1822 |
-0.2003 |
-0.0273 |
| Cl3 |
1.8108 |
-0.6741 |
-0.0675 |
|
-1.8171 |
-0.6548 |
-0.0854 |
| F4 |
0.7505 |
1.6346 |
-0.2034 |
|
-0.7334 |
1.6452 |
-0.1787 |
| H5 |
0.6083 |
0.5936 |
1.4914 |
|
-0.6081 |
0.5746 |
1.4989 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9032 |
1.7644 |
1.3409 |
1.0872 |
| Br2 |
1.9032 |
| 3.0341 |
2.6642 |
2.4769 |
| Cl3 |
1.7644 |
3.0341 |
| 2.5442 |
2.3417 |
| F4 |
1.3409 |
2.6642 |
2.5442 |
| 1.9940 |
| H5 |
1.0872 |
2.4769 |
2.3417 |
1.9940 |
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Maximum atom distance is 3.0341Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
111.583 |
|
Br2 |
C1 |
F4 |
109.193 |
|
Cl3 |
C1 |
F4 |
109.276 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
108.753 |
|
Cl3 |
C1 |
H5 |
108.040 |
|
F4 |
C1 |
H5 |
109.979 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.