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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/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1065 |
0.8133 |
0.0000 |
|
-0.3563 |
0.7311 |
-0.1065 |
H2 |
-1.0233 |
1.4002 |
0.0000 |
|
-0.6135 |
1.2586 |
-1.0233 |
F3 |
1.0126 |
1.6445 |
0.0000 |
|
-0.7205 |
1.4782 |
1.0126 |
Br4 |
-0.1065 |
-0.3011 |
1.6027 |
|
1.5726 |
0.4316 |
-0.1065 |
Br5 |
-0.1065 |
-0.3011 |
-1.6027 |
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-1.3087 |
-0.9729 |
-0.1065 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Br4 |
Br5 |
C1 |
|
1.0886 |
1.3940 |
1.9521 |
1.9521 |
H2 |
1.0886 |
| 2.0505 |
2.5107 |
2.5107 |
F3 |
1.3940 |
2.0505 |
| 2.7580 |
2.7580 |
Br4 |
1.9521 |
2.5107 |
2.7580 |
| 3.2054 |
Br5 |
1.9521 |
2.5107 |
2.7580 |
3.2054 |
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Maximum atom distance is 3.2054Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Br4 |
109.901 |
|
F3 |
C1 |
Br5 |
109.901 |
Br4 |
C1 |
Br5 |
110.376 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
110.774 |
|
H2 |
C1 |
Br4 |
107.925 |
H2 |
C1 |
Br5 |
107.925 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.