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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 CH2ClI (chloroiodomethane)
1A' CS
1910171554
InChI=1S/CH2ClI/c2-1-3/h1H2 INChIKey=PJGJQVRXEUVAFT-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8318 |
-1.0739 |
0.0000 |
|
-1.1357 |
0.7452 |
0.0000 |
| Cl2 |
-0.4616 |
-2.4299 |
0.0000 |
|
-2.3863 |
-0.6503 |
0.0000 |
| I3 |
0.0000 |
0.9462 |
0.0000 |
|
0.9433 |
0.0740 |
0.0000 |
| H4 |
1.4282 |
-1.1991 |
0.9092 |
|
-1.3072 |
1.3300 |
0.9092 |
| H5 |
1.4282 |
-1.1991 |
-0.9092 |
|
-1.3072 |
1.3300 |
-0.9092 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
I3 |
H4 |
H5 |
| C1 |
| 1.8739 |
2.1847 |
1.0946 |
1.0946 |
| Cl2 |
1.8739 |
| 3.4075 |
2.4316 |
2.4316 |
| I3 |
2.1847 |
3.4075 |
| 2.7329 |
2.7329 |
| H4 |
1.0946 |
2.4316 |
2.7329 |
| 1.8185 |
| H5 |
1.0946 |
2.4316 |
2.7329 |
1.8185 |
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Maximum atom distance is 3.4075Å
between atoms Cl2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
I3 |
113.972 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
C1 |
H4 |
107.056 |
|
Cl2 |
C1 |
H5 |
107.056 |
|
I3 |
C1 |
H4 |
108.253 |
|
I3 |
C1 |
H5 |
108.253 |
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H4 |
C1 |
H5 |
112.340 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.