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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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Geometry for CaCl2 (Calcium Chloride)
1Σg D*H
1910171554
InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2 INChIKey=UXVMQQNJUSDDNG-UHFFFAOYSA-L
MP3=FULL/6-31+G**
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
Ca1 |
0.0000 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
0.0000 |
2.5343 |
Cl3 |
0.0000 |
0.0000 |
-2.5343 |
Atom - Atom Distances (Å)
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Ca1 |
Cl2 |
Cl3 |
Ca1 |
| 2.5343 |
2.5343 |
Cl2 |
2.5343 |
| 5.0686 |
Cl3 |
2.5343 |
5.0686 |
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Maximum atom distance is 5.0686Å
between atoms Cl2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Cl2 |
Ca1 |
Cl3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.