|
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 CBr3Cl (tribromochloromethane)
1A1 C3V
1910171554
InChI=1S/CBr3Cl/c2-1(3,4)5 INChIKey=GKXZMEXQUWZGJK-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3030 |
|
0.0000 |
0.0000 |
0.3030 |
Cl2 |
0.0000 |
0.0000 |
2.0681 |
|
0.0000 |
0.0000 |
2.0681 |
Br3 |
0.0000 |
1.8237 |
-0.3521 |
|
0.0000 |
1.8237 |
-0.3521 |
Br4 |
1.5794 |
-0.9119 |
-0.3521 |
|
1.5794 |
-0.9119 |
-0.3521 |
Br5 |
-1.5794 |
-0.9119 |
-0.3521 |
|
-1.5794 |
-0.9119 |
-0.3521 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
Br3 |
Br4 |
Br5 |
C1 |
| 1.7652 |
1.9378 |
1.9378 |
1.9378 |
Cl2 |
1.7652 |
| 3.0304 |
3.0304 |
3.0304 |
Br3 |
1.9378 |
3.0304 |
| 3.1587 |
3.1587 |
Br4 |
1.9378 |
3.0304 |
3.1587 |
| 3.1588 |
Br5 |
1.9378 |
3.0304 |
3.1587 |
3.1588 |
|
Maximum atom distance is 3.1588Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
Br3 |
109.759 |
|
Cl2 |
C1 |
Br4 |
109.759 |
Cl2 |
C1 |
Br5 |
109.759 |
|
Br3 |
C1 |
Br4 |
109.182 |
Br3 |
C1 |
Br5 |
109.182 |
|
Br4 |
C1 |
Br5 |
109.182 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.