|
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
B1B95/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4234 |
-0.9134 |
0.0000 |
|
0.0184 |
-0.4230 |
-0.9134 |
H2 |
-1.5076 |
-0.9783 |
0.0000 |
|
0.0655 |
-1.5062 |
-0.9783 |
Br3 |
0.0764 |
0.9604 |
0.0000 |
|
-0.0033 |
0.0763 |
0.9604 |
F4 |
0.0764 |
-1.5086 |
1.0815 |
|
1.0772 |
0.1233 |
-1.5086 |
F5 |
0.0764 |
-1.5086 |
-1.0815 |
|
-1.0838 |
0.0293 |
-1.5086 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
F4 |
F5 |
C1 |
|
1.0861 |
1.9393 |
1.3318 |
1.3318 |
H2 |
1.0861 |
| 2.5035 |
1.9899 |
1.9899 |
Br3 |
1.9393 |
2.5035 |
| 2.6954 |
2.6954 |
F4 |
1.3318 |
1.9899 |
2.6954 |
| 2.1630 |
F5 |
1.3318 |
1.9899 |
2.6954 |
2.1630 |
|
Maximum atom distance is 2.6954Å
between atoms Br3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
F4 |
109.576 |
|
Br3 |
C1 |
F5 |
109.576 |
F4 |
C1 |
F5 |
108.597 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
108.363 |
|
H2 |
C1 |
F4 |
110.359 |
H2 |
C1 |
F5 |
110.359 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.