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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 CHBr2F (dibromofluoromethane)
1A' CS
1910171554
InChI=1S/CHBr2F/c2-1(3)4/h1H INChIKey=LTUTVFXOEGMHMP-UHFFFAOYSA-N
QCISD/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1024 |
0.7841 |
0.0000 |
|
-0.3436 |
0.7049 |
-0.1024 |
| H2 |
-1.0051 |
1.3825 |
0.0000 |
|
-0.6057 |
1.2428 |
-1.0051 |
| F3 |
0.9767 |
1.5931 |
0.0000 |
|
-0.6980 |
1.4320 |
0.9767 |
| Br4 |
-0.1024 |
-0.2918 |
1.6137 |
|
1.5784 |
0.4447 |
-0.1024 |
| Br5 |
-0.1024 |
-0.2918 |
-1.6137 |
|
-1.3227 |
-0.9693 |
-0.1024 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0830 |
1.3487 |
1.9395 |
1.9395 |
| H2 |
1.0830 |
| 1.9930 |
2.4944 |
2.4944 |
| F3 |
1.3487 |
1.9930 |
| 2.7058 |
2.7058 |
| Br4 |
1.9395 |
2.4944 |
2.7058 |
| 3.2274 |
| Br5 |
1.9395 |
2.4944 |
2.7058 |
3.2274 |
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Maximum atom distance is 3.2274Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.435 |
|
F3 |
C1 |
Br5 |
109.435 |
|
Br4 |
C1 |
Br5 |
112.613 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.604 |
|
H2 |
C1 |
Br4 |
107.850 |
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H2 |
C1 |
Br5 |
107.850 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.