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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
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1013 |
0.8010 |
0.0000 |
|
-0.3440 |
0.7234 |
-0.1013 |
| H2 |
-1.0236 |
1.3795 |
0.0000 |
|
-0.5924 |
1.2458 |
-1.0236 |
| F3 |
0.9693 |
1.6232 |
0.0000 |
|
-0.6970 |
1.4659 |
0.9693 |
| Br4 |
-0.1013 |
-0.2971 |
1.6364 |
|
1.6054 |
0.4345 |
-0.1013 |
| Br5 |
-0.1013 |
-0.2971 |
-1.6364 |
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-1.3503 |
-0.9710 |
-0.1013 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0887 |
1.3499 |
1.9707 |
1.9707 |
| H2 |
1.0887 |
| 2.0078 |
2.5178 |
2.5178 |
| F3 |
1.3499 |
2.0078 |
| 2.7407 |
2.7407 |
| Br4 |
1.9707 |
2.5178 |
2.7407 |
| 3.2728 |
| Br5 |
1.9707 |
2.5178 |
2.7407 |
3.2728 |
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Maximum atom distance is 3.2728Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.838 |
|
F3 |
C1 |
Br5 |
109.838 |
|
Br4 |
C1 |
Br5 |
112.276 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
110.380 |
|
H2 |
C1 |
Br4 |
107.222 |
|
H2 |
C1 |
Br5 |
107.222 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.