|
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 CF2I2 (difluorodiiodomethane)
1A1 C2V
1910171554
InChI=1S/CF2I2/c2-1(3,4)5 INChIKey=
HF/SDD
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.8292 |
|
0.0000 |
0.8292 |
0.0000 |
F2 |
0.0000 |
1.1013 |
1.6642 |
|
0.0000 |
1.6642 |
1.1013 |
F3 |
0.0000 |
-1.1013 |
1.6642 |
|
0.0000 |
1.6642 |
-1.1013 |
I4 |
1.8352 |
0.0000 |
-0.3295 |
|
1.8352 |
-0.3295 |
0.0000 |
I5 |
-1.8352 |
0.0000 |
-0.3295 |
|
-1.8352 |
-0.3295 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
F3 |
I4 |
I5 |
C1 |
|
1.3820 |
1.3820 |
2.1704 |
2.1704 |
F2 |
1.3820 |
| 2.2025 |
2.9250 |
2.9250 |
F3 |
1.3820 |
2.2025 |
| 2.9250 |
2.9250 |
I4 |
2.1704 |
2.9250 |
2.9250 |
| 3.6704 |
I5 |
2.1704 |
2.9250 |
2.9250 |
3.6704 |
|
Maximum atom distance is 3.6704Å
between atoms I4 and I5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
F3 |
105.658 |
|
F2 |
C1 |
I4 |
108.818 |
F2 |
C1 |
I5 |
108.818 |
|
F3 |
C1 |
I4 |
108.818 |
F3 |
C1 |
I5 |
108.818 |
|
I4 |
C1 |
I5 |
115.464 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.