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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/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0777 |
0.6829 |
0.0000 |
|
0.6111 |
-0.3146 |
0.0000 |
Br2 |
0.5693 |
-1.2224 |
0.0000 |
|
-0.7005 |
1.1523 |
0.0000 |
Cl3 |
-1.8022 |
0.8801 |
0.0000 |
|
-0.2690 |
-1.9875 |
0.0000 |
F4 |
0.5693 |
1.3182 |
1.1191 |
|
1.4123 |
-0.2586 |
1.1191 |
F5 |
0.5693 |
1.3182 |
-1.1191 |
|
1.4123 |
-0.2586 |
-1.1191 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
F4 |
F5 |
C1 |
| 1.9677 |
1.8902 |
1.3775 |
1.3775 |
Br2 |
1.9677 |
| 3.1693 |
2.7762 |
2.7762 |
Cl3 |
1.8902 |
3.1693 |
| 2.6586 |
2.6586 |
F4 |
1.3775 |
2.7762 |
2.6586 |
| 2.2381 |
F5 |
1.3775 |
2.7762 |
2.6586 |
2.2381 |
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Maximum atom distance is 3.1693Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
110.453 |
|
Br2 |
C1 |
F4 |
110.942 |
Br2 |
C1 |
F5 |
110.942 |
|
Cl3 |
C1 |
F4 |
107.865 |
Cl3 |
C1 |
F5 |
107.865 |
|
F4 |
C1 |
F5 |
108.661 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.