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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CFBr3 (fluorotribromomethane)
1A1 C3V
1910171554
InChI=1S/CBr3F/c2-1(3,4)5 INChIKey=IHZAEIHJPNTART-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4174 |
|
0.0000 |
-0.0000 |
0.4174 |
| F2 |
0.0000 |
0.0000 |
1.7587 |
|
0.0000 |
-0.0000 |
1.7587 |
| Br3 |
0.0000 |
1.8130 |
-0.1746 |
|
1.8130 |
0.0000 |
-0.1746 |
| Br4 |
1.5701 |
-0.9065 |
-0.1746 |
|
-0.9065 |
1.5701 |
-0.1746 |
| Br5 |
-1.5701 |
-0.9065 |
-0.1746 |
|
-0.9065 |
-1.5701 |
-0.1746 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
Br4 |
Br5 |
| C1 |
|
1.3412 |
1.9072 |
1.9072 |
1.9072 |
| F2 |
1.3412 |
| 2.6503 |
2.6503 |
2.6503 |
| Br3 |
1.9072 |
2.6503 |
| 3.1401 |
3.1401 |
| Br4 |
1.9072 |
2.6503 |
3.1401 |
| 3.1401 |
| Br5 |
1.9072 |
2.6503 |
3.1401 |
3.1401 |
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Maximum atom distance is 3.1401Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
108.085 |
|
F2 |
C1 |
Br4 |
108.085 |
|
F2 |
C1 |
Br5 |
108.085 |
|
Br3 |
C1 |
Br4 |
110.821 |
|
Br3 |
C1 |
Br5 |
110.821 |
|
Br4 |
C1 |
Br5 |
110.821 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.