|
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 CHBrF2 (Methane, bromodifluoro-)
1A' CS
1910171554
InChI=1S/CHBrF2/c2-1(3)4/h1H INChIKey=GRCDJFHYVYUNHM-UHFFFAOYSA-N
BLYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4314 |
-0.9484 |
0.0000 |
|
0.0187 |
-0.4310 |
-0.9484 |
| H2 |
-1.5247 |
-1.0033 |
0.0000 |
|
0.0660 |
-1.5233 |
-1.0033 |
| Br3 |
0.0776 |
0.9890 |
0.0000 |
|
-0.0034 |
0.0775 |
0.9890 |
| F4 |
0.0776 |
-1.5512 |
1.1036 |
|
1.0992 |
0.1253 |
-1.5512 |
| F5 |
0.0776 |
-1.5512 |
-1.1036 |
|
-1.1060 |
0.0298 |
-1.5512 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
F4 |
F5 |
| C1 |
|
1.0948 |
2.0031 |
1.3566 |
1.3566 |
| H2 |
1.0948 |
| 2.5567 |
2.0213 |
2.0213 |
| Br3 |
2.0031 |
2.5567 |
| 2.7696 |
2.7696 |
| F4 |
1.3566 |
2.0213 |
2.7696 |
| 2.2073 |
| F5 |
1.3566 |
2.0213 |
2.7696 |
2.2073 |
|
Maximum atom distance is 2.7696Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
F4 |
109.538 |
|
Br3 |
C1 |
F5 |
109.538 |
|
F4 |
C1 |
F5 |
108.880 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
107.595 |
|
H2 |
C1 |
F4 |
110.635 |
|
H2 |
C1 |
F5 |
110.635 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.