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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
MP2/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0207 |
0.6629 |
0.0000 |
|
0.5611 |
-0.3536 |
0.0000 |
Br2 |
0.5763 |
-1.2398 |
0.0000 |
|
-0.7053 |
1.1712 |
0.0000 |
Cl3 |
-1.8041 |
0.9248 |
0.0000 |
|
-0.2425 |
-2.0128 |
0.0000 |
F4 |
0.5763 |
1.3163 |
1.1401 |
|
1.4135 |
-0.2585 |
1.1401 |
F5 |
0.5763 |
1.3163 |
-1.1401 |
|
1.4135 |
-0.2585 |
-1.1401 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
F4 |
F5 |
C1 |
| 1.9822 |
1.8435 |
1.4267 |
1.4267 |
Br2 |
1.9822 |
| 3.2174 |
2.7988 |
2.7988 |
Cl3 |
1.8435 |
3.2174 |
| 2.6682 |
2.6682 |
F4 |
1.4267 |
2.7988 |
2.6682 |
| 2.2801 |
F5 |
1.4267 |
2.7988 |
2.6682 |
2.2801 |
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Maximum atom distance is 3.2174Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
114.445 |
|
Br2 |
C1 |
F4 |
109.295 |
Br2 |
C1 |
F5 |
109.295 |
|
Cl3 |
C1 |
F4 |
108.691 |
Cl3 |
C1 |
F5 |
108.691 |
|
F4 |
C1 |
F5 |
106.092 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.