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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1020 |
0.7795 |
0.0000 |
|
-0.3398 |
0.7015 |
-0.1020 |
| H2 |
-1.0025 |
1.3706 |
0.0000 |
|
-0.5975 |
1.2335 |
-1.0025 |
| F3 |
0.9730 |
1.5873 |
0.0000 |
|
-0.6920 |
1.4285 |
0.9730 |
| Br4 |
-0.1020 |
-0.2905 |
1.5858 |
|
1.5538 |
0.4299 |
-0.1020 |
| Br5 |
-0.1020 |
-0.2905 |
-1.5858 |
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-1.3005 |
-0.9527 |
-0.1020 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
F3 |
Br4 |
Br5 |
| C1 |
|
1.0771 |
1.3447 |
1.9130 |
1.9130 |
| H2 |
1.0771 |
| 1.9874 |
2.4667 |
2.4667 |
| F3 |
1.3447 |
1.9874 |
| 2.6826 |
2.6826 |
| Br4 |
1.9130 |
2.4667 |
2.6826 |
| 3.1715 |
| Br5 |
1.9130 |
2.4667 |
2.6826 |
3.1715 |
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Maximum atom distance is 3.1715Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
C1 |
Br4 |
109.633 |
|
F3 |
C1 |
Br5 |
109.633 |
|
Br4 |
C1 |
Br5 |
111.982 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
F3 |
109.799 |
|
H2 |
C1 |
Br4 |
107.874 |
|
H2 |
C1 |
Br5 |
107.874 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.