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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 CBrClF2 (Methane, bromochlorodifluoro-)
1A' CS
1910171554
InChI=1S/CBrClF2/c2-1(3,4)5 INChIKey=MEXUFEQDCXZEON-UHFFFAOYSA-N
HF/SDD
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0342 |
0.6620 |
0.0000 |
|
0.5725 |
-0.3341 |
0.0000 |
Br2 |
0.5608 |
-1.2135 |
0.0000 |
|
-0.7077 |
1.1341 |
0.0000 |
Cl3 |
-1.7605 |
0.9036 |
0.0000 |
|
-0.2089 |
-1.9678 |
0.0000 |
F4 |
0.5608 |
1.2855 |
1.0994 |
|
1.3826 |
-0.2353 |
1.0994 |
F5 |
0.5608 |
1.2855 |
-1.0994 |
|
1.3826 |
-0.2353 |
-1.0994 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
F4 |
F5 |
C1 |
| 1.9480 |
1.8109 |
1.3692 |
1.3692 |
Br2 |
1.9480 |
| 3.1418 |
2.7301 |
2.7301 |
Cl3 |
1.8109 |
3.1418 |
| 2.5967 |
2.5967 |
F4 |
1.3692 |
2.7301 |
2.5967 |
| 2.1987 |
F5 |
1.3692 |
2.7301 |
2.5967 |
2.1987 |
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Maximum atom distance is 3.1418Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
113.352 |
|
Br2 |
C1 |
F4 |
109.541 |
Br2 |
C1 |
F5 |
109.541 |
|
Cl3 |
C1 |
F4 |
108.687 |
Cl3 |
C1 |
F5 |
108.687 |
|
F4 |
C1 |
F5 |
106.822 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.