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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
B3PW91/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.2993 |
|
0.0000 |
0.0000 |
0.2993 |
Cl2 |
0.0000 |
0.0000 |
2.0883 |
|
0.0000 |
0.0000 |
2.0883 |
Br3 |
0.0000 |
1.8252 |
-0.3552 |
|
0.0000 |
1.8252 |
-0.3552 |
Br4 |
1.5807 |
-0.9126 |
-0.3552 |
|
1.5807 |
-0.9126 |
-0.3552 |
Br5 |
-1.5807 |
-0.9126 |
-0.3552 |
|
-1.5807 |
-0.9126 |
-0.3552 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
Br3 |
Br4 |
Br5 |
C1 |
| 1.7890 |
1.9390 |
1.9390 |
1.9390 |
Cl2 |
1.7890 |
| 3.0499 |
3.0499 |
3.0499 |
Br3 |
1.9390 |
3.0499 |
| 3.1613 |
3.1613 |
Br4 |
1.9390 |
3.0499 |
3.1613 |
| 3.1613 |
Br5 |
1.9390 |
3.0499 |
3.1613 |
3.1613 |
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Maximum atom distance is 3.1613Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
Br3 |
109.728 |
|
Cl2 |
C1 |
Br4 |
109.728 |
Cl2 |
C1 |
Br5 |
109.728 |
|
Br3 |
C1 |
Br4 |
109.213 |
Br3 |
C1 |
Br5 |
109.213 |
|
Br4 |
C1 |
Br5 |
109.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.