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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 CH2BrF (Methane, bromofluoro-)
1A' CS
1910171554
InChI=1S/CH2BrF/c2-1-3/h1H2 INChIKey=LHMHCLYDBQOYTO-UHFFFAOYSA-N
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5142 |
-1.1003 |
0.0000 |
|
-1.1443 |
0.4067 |
0.0000 |
| F2 |
-0.5868 |
-1.8856 |
0.0000 |
|
-1.8209 |
-0.7642 |
0.0000 |
| Br3 |
0.0000 |
0.7469 |
0.0000 |
|
0.7435 |
0.0713 |
0.0000 |
| H4 |
1.0982 |
-1.2843 |
0.9000 |
|
-1.3833 |
0.9706 |
0.9000 |
| H5 |
1.0982 |
-1.2843 |
-0.9000 |
|
-1.3833 |
0.9706 |
-0.9000 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
H4 |
H5 |
| C1 |
|
1.3523 |
1.9174 |
1.0886 |
1.0886 |
| F2 |
1.3523 |
| 2.6970 |
2.0027 |
2.0027 |
| Br3 |
1.9174 |
2.6970 |
| 2.4783 |
2.4783 |
| H4 |
1.0886 |
2.0027 |
2.4783 |
| 1.8000 |
| H5 |
1.0886 |
2.0027 |
2.4783 |
1.8000 |
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Maximum atom distance is 2.6970Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
109.945 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.794 |
|
F2 |
C1 |
H5 |
109.794 |
|
Br3 |
C1 |
H4 |
107.864 |
|
Br3 |
C1 |
H5 |
107.864 |
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H4 |
C1 |
H5 |
111.534 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.