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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 CBr3Cl (tribromochloromethane)
1A1 C3V
1910171554
InChI=1S/CBr3Cl/c2-1(3,4)5 INChIKey=GKXZMEXQUWZGJK-UHFFFAOYSA-N
TPSSh/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.2987 |
|
0.0000 |
-0.0000 |
0.2987 |
Cl2 |
0.0000 |
0.0000 |
2.0991 |
|
0.0000 |
-0.0000 |
2.0991 |
Br3 |
0.0000 |
1.8316 |
-0.3569 |
|
1.8316 |
0.0000 |
-0.3569 |
Br4 |
1.5862 |
-0.9158 |
-0.3569 |
|
-0.9158 |
1.5862 |
-0.3569 |
Br5 |
-1.5862 |
-0.9158 |
-0.3569 |
|
-0.9158 |
-1.5862 |
-0.3569 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
Br3 |
Br4 |
Br5 |
C1 |
| 1.8004 |
1.9454 |
1.9454 |
1.9454 |
Cl2 |
1.8004 |
| 3.0638 |
3.0638 |
3.0638 |
Br3 |
1.9454 |
3.0638 |
| 3.1724 |
3.1724 |
Br4 |
1.9454 |
3.0638 |
3.1724 |
| 3.1724 |
Br5 |
1.9454 |
3.0638 |
3.1724 |
3.1724 |
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Maximum atom distance is 3.1724Å
between atoms Br3 and Br4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
Br3 |
109.695 |
|
Cl2 |
C1 |
Br4 |
109.695 |
Cl2 |
C1 |
Br5 |
109.695 |
|
Br3 |
C1 |
Br4 |
109.247 |
Br3 |
C1 |
Br5 |
109.247 |
|
Br4 |
C1 |
Br5 |
109.247 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.