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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 CFClBrI (fluorochlorobromoiodomethane)
1A C1
1910171554
InChI=1S/CBrClFI/c2-1(3,4)5 INChIKey=XEGUVFFZWHRVAV-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4395 |
0.4918 |
0.3531 |
|
-0.4428 |
0.4926 |
0.3479 |
F2 |
0.5287 |
0.7082 |
1.6828 |
|
-0.5321 |
0.7235 |
1.6752 |
Cl3 |
0.7199 |
2.0199 |
-0.4940 |
|
-0.7353 |
2.0088 |
-0.5163 |
Br4 |
1.8047 |
-0.8282 |
-0.1421 |
|
-1.7987 |
-0.8431 |
-0.1304 |
I5 |
-1.5622 |
-0.2769 |
-0.0734 |
|
1.5641 |
-0.2662 |
-0.0721 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
Cl3 |
Br4 |
I5 |
C1 |
|
1.3501 |
1.7695 |
1.9624 |
2.1863 |
F2 |
1.3501 |
| 2.5486 |
2.7053 |
2.9029 |
Cl3 |
1.7695 |
2.5486 |
| 3.0680 |
3.2650 |
Br4 |
1.9624 |
2.7053 |
3.0680 |
| 3.4124 |
I5 |
2.1863 |
2.9029 |
3.2650 |
3.4124 |
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Maximum atom distance is 3.4124Å
between atoms Br4 and I5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
Cl3 |
108.818 |
|
F2 |
C1 |
Br4 |
108.081 |
F2 |
C1 |
I5 |
107.996 |
|
Cl3 |
C1 |
Br4 |
110.481 |
Cl3 |
C1 |
I5 |
110.811 |
|
Br4 |
C1 |
I5 |
110.561 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.