|
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
HSEh1PBE/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.8032 |
|
-0.8032 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
0.0000 |
1.1149 |
|
1.1149 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.2469 |
-1.2667 |
|
-1.2667 |
0.7284 |
1.0121 |
F4 |
1.0799 |
-0.6235 |
-1.2667 |
|
-1.2667 |
0.5123 |
-1.1368 |
F5 |
-1.0799 |
-0.6235 |
-1.2667 |
|
-1.2667 |
-1.2407 |
0.1248 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
F3 |
F4 |
F5 |
C1 |
| 1.9180 |
1.3303 |
1.3303 |
1.3303 |
Br2 |
1.9180 |
| 2.6882 |
2.6882 |
2.6882 |
F3 |
1.3303 |
2.6882 |
| 2.1597 |
2.1597 |
F4 |
1.3303 |
2.6882 |
2.1597 |
| 2.1597 |
F5 |
1.3303 |
2.6882 |
2.1597 |
2.1597 |
|
Maximum atom distance is 2.6882Å
between atoms Br2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
F3 |
110.393 |
|
Br2 |
C1 |
F4 |
110.393 |
Br2 |
C1 |
F5 |
110.393 |
|
F3 |
C1 |
F4 |
108.534 |
F3 |
C1 |
F5 |
108.534 |
|
F4 |
C1 |
F5 |
108.534 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.