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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 CH2I2 (Diiodomethane)
1A1 C2V
1910171554
InChI=1S/CH2I2/c2-1-3/h1H2 INChIKey=NZZFYRREKKOMAT-UHFFFAOYSA-N
MP2/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0492 |
|
1.0492 |
0.0000 |
0.0000 |
| I2 |
0.0000 |
1.8191 |
-0.0908 |
|
-0.0908 |
0.0000 |
1.8191 |
| I3 |
0.0000 |
-1.8191 |
-0.0908 |
|
-0.0908 |
0.0000 |
-1.8191 |
| H4 |
-0.8961 |
0.0000 |
1.6631 |
|
1.6631 |
-0.8961 |
0.0000 |
| H5 |
0.8961 |
0.0000 |
1.6631 |
|
1.6631 |
0.8961 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
I2 |
I3 |
H4 |
H5 |
| C1 |
| 2.1468 |
2.1468 |
1.0862 |
1.0862 |
| I2 |
2.1468 |
| 3.6381 |
2.6811 |
2.6811 |
| I3 |
2.1468 |
3.6381 |
| 2.6811 |
2.6811 |
| H4 |
1.0862 |
2.6811 |
2.6811 |
| 1.7921 |
| H5 |
1.0862 |
2.6811 |
2.6811 |
1.7921 |
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Maximum atom distance is 3.6381Å
between atoms I2 and I3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
I2 |
C1 |
I3 |
115.850 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
I2 |
C1 |
H4 |
107.466 |
|
I2 |
C1 |
H5 |
107.466 |
|
I3 |
C1 |
H4 |
107.466 |
|
I3 |
C1 |
H5 |
107.466 |
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H4 |
C1 |
H5 |
111.167 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.