|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CF3Br (Bromotrifluoromethane)
1A1 C3V
1910171554
InChI=1S/CBrF3/c2-1(3,4)5 INChIKey=RJCQBQGAPKAMLL-UHFFFAOYSA-N
B3LYP/aug-cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.8210 |
|
-0.8210 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
0.0000 |
1.1286 |
|
1.1286 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.2481 |
-1.2806 |
|
-1.2806 |
1.2481 |
0.0000 |
F4 |
1.0809 |
-0.6241 |
-1.2806 |
|
-1.2806 |
-0.6241 |
1.0809 |
F5 |
-1.0809 |
-0.6241 |
-1.2806 |
|
-1.2806 |
-0.6241 |
-1.0809 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
F3 |
F4 |
F5 |
C1 |
| 1.9496 |
1.3301 |
1.3301 |
1.3301 |
Br2 |
1.9496 |
| 2.7133 |
2.7133 |
2.7133 |
F3 |
1.3301 |
2.7133 |
| 2.1618 |
2.1618 |
F4 |
1.3301 |
2.7133 |
2.1618 |
| 2.1618 |
F5 |
1.3301 |
2.7133 |
2.1618 |
2.1618 |
|
Maximum atom distance is 2.7133Å
between atoms Br2 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
F3 |
110.216 |
|
Br2 |
C1 |
F4 |
110.216 |
Br2 |
C1 |
F5 |
110.216 |
|
F3 |
C1 |
F4 |
108.716 |
F3 |
C1 |
F5 |
108.716 |
|
F4 |
C1 |
F5 |
108.716 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.