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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CI4 (tetraiodomethane)
1A1 TD
1910171554
InChI=1S/CI4/c2-1(3,4)5 INChIKey=JOHCVVJGGSABQY-UHFFFAOYSA-N
HF/CEP-31G
Point group is Td
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| I2 |
1.2723 |
1.2723 |
1.2723 |
|
1.2723 |
1.2723 |
1.2723 |
| I3 |
-1.2723 |
-1.2723 |
1.2723 |
|
1.2723 |
-1.2723 |
-1.2723 |
| I4 |
-1.2723 |
1.2723 |
-1.2723 |
|
-1.2723 |
1.2723 |
-1.2723 |
| I5 |
1.2723 |
-1.2723 |
-1.2723 |
|
-1.2723 |
-1.2723 |
1.2723 |
Atom - Atom Distances (Å)
| |
C1 |
I2 |
I3 |
I4 |
I5 |
| C1 |
| 2.2036 |
2.2036 |
2.2036 |
2.2036 |
| I2 |
2.2036 |
| 3.5985 |
3.5985 |
3.5985 |
| I3 |
2.2036 |
3.5985 |
| 3.5985 |
3.5985 |
| I4 |
2.2036 |
3.5985 |
3.5985 |
| 3.5985 |
| I5 |
2.2036 |
3.5985 |
3.5985 |
3.5985 |
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Maximum atom distance is 3.5985Å
between atoms I2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
I2 |
C1 |
I3 |
109.471 |
|
I2 |
C1 |
I4 |
109.471 |
|
I2 |
C1 |
I5 |
109.471 |
|
I3 |
C1 |
I4 |
109.471 |
|
I3 |
C1 |
I5 |
109.471 |
|
I4 |
C1 |
I5 |
109.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.