|
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 CHFClI (fluorochloroiodomethane)
1A C1
1910171554
InChI=1S/CHClFI/c2-1(3)4/h1H INChIKey=HLSRAOHMHGINPN-UHFFFAOYSA-N
HF/3-21G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.9972 |
0.4649 |
0.4316 |
|
0.9980 |
0.4508 |
0.4445 |
H2 |
1.0821 |
0.5971 |
1.4901 |
|
1.0781 |
0.5651 |
1.5055 |
F3 |
1.2872 |
1.6475 |
-0.2116 |
|
1.2998 |
1.6416 |
-0.1778 |
Cl4 |
2.1713 |
-0.7602 |
-0.0735 |
|
2.1663 |
-0.7742 |
-0.0743 |
I5 |
-1.0483 |
-0.0998 |
-0.0175 |
|
-1.0489 |
-0.0921 |
-0.0247 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
F3 |
Cl4 |
I5 |
C1 |
|
1.0701 |
1.3771 |
1.7705 |
2.1691 |
H2 |
1.0701 |
| 2.0103 |
2.3396 |
2.7014 |
F3 |
1.3771 |
2.0103 |
| 2.5687 |
2.9233 |
Cl4 |
1.7705 |
2.3396 |
2.5687 |
| 3.2871 |
I5 |
2.1691 |
2.7014 |
2.9233 |
3.2871 |
|
Maximum atom distance is 3.2871Å
between atoms Cl4 and I5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F3 |
C1 |
Cl4 |
108.744 |
|
F3 |
C1 |
I5 |
108.995 |
Cl4 |
C1 |
I5 |
112.712 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
F3 |
109.830 |
|
H2 |
C1 |
Cl4 |
108.367 |
H2 |
C1 |
I5 |
108.168 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.