|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2BrF (Methane, bromofluoro-)
1A' CS
1910171554
InChI=1S/CH2BrF/c2-1-3/h1H2 INChIKey=LHMHCLYDBQOYTO-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5288 |
-1.1209 |
0.0000 |
|
-1.0629 |
0.6372 |
0.0000 |
| F2 |
-0.6005 |
-1.9563 |
0.0000 |
|
-2.0062 |
-0.4037 |
0.0000 |
| Br3 |
0.0000 |
0.7682 |
0.0000 |
|
0.7644 |
-0.0761 |
0.0000 |
| H4 |
1.1160 |
-1.2769 |
0.9019 |
|
-1.1600 |
1.2371 |
0.9019 |
| H5 |
1.1160 |
-1.2769 |
-0.9019 |
|
-1.1600 |
1.2371 |
-0.9019 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
H4 |
H5 |
| C1 |
|
1.4047 |
1.9616 |
1.0875 |
1.0875 |
| F2 |
1.4047 |
| 2.7898 |
2.0547 |
2.0547 |
| Br3 |
1.9616 |
2.7898 |
| 2.4983 |
2.4983 |
| H4 |
1.0875 |
2.0547 |
2.4983 |
| 1.8039 |
| H5 |
1.0875 |
2.0547 |
2.4983 |
1.8039 |
|
Maximum atom distance is 2.7898Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
110.855 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
110.412 |
|
F2 |
C1 |
H5 |
110.412 |
|
Br3 |
C1 |
H4 |
106.484 |
|
Br3 |
C1 |
H5 |
106.484 |
|
H4 |
C1 |
H5 |
112.063 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.