|
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 (Methane, bromofluoro-)
1A' CS
1910171554
InChI=1S/CH2BrF/c2-1-3/h1H2 INChIKey=LHMHCLYDBQOYTO-UHFFFAOYSA-N
CCSD(T)=FULL/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5168 |
-1.1213 |
0.0000 |
|
-1.0667 |
0.6217 |
0.0000 |
| F2 |
-0.5868 |
-1.9231 |
0.0000 |
|
-1.9704 |
-0.4002 |
0.0000 |
| Br3 |
0.0000 |
0.7609 |
0.0000 |
|
0.7574 |
-0.0728 |
0.0000 |
| H4 |
1.0902 |
-1.2976 |
0.9055 |
|
-1.1874 |
1.2093 |
0.9055 |
| H5 |
1.0902 |
-1.2976 |
-0.9055 |
|
-1.1874 |
1.2093 |
-0.9055 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
Br3 |
H4 |
H5 |
| C1 |
|
1.3642 |
1.9518 |
1.0862 |
1.0862 |
| F2 |
1.3642 |
| 2.7474 |
2.0059 |
2.0059 |
| Br3 |
1.9518 |
2.7474 |
| 2.4992 |
2.4992 |
| H4 |
1.0862 |
2.0059 |
2.4992 |
| 1.8111 |
| H5 |
1.0862 |
2.0059 |
2.4992 |
1.8111 |
|
Maximum atom distance is 2.7474Å
between atoms F2 and Br3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
Br3 |
110.645 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
H4 |
109.370 |
|
F2 |
C1 |
H5 |
109.370 |
|
Br3 |
C1 |
H4 |
107.236 |
|
Br3 |
C1 |
H5 |
107.236 |
|
H4 |
C1 |
H5 |
112.953 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.