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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 CHCl3 (Chloroform)
1A1 C3V
1910171554
InChI=1S/CHCl3/c2-1(3)4/h1H INChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N
B3LYP/Def2TZVPP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.4548 |
|
0.0000 |
0.0000 |
0.4548 |
| H2 |
0.0000 |
0.0000 |
1.5354 |
|
0.0000 |
0.0000 |
1.5354 |
| Cl3 |
0.0000 |
1.6934 |
-0.0836 |
|
1.6934 |
-0.0000 |
-0.0836 |
| Cl4 |
1.4665 |
-0.8467 |
-0.0836 |
|
-0.8467 |
1.4665 |
-0.0836 |
| Cl5 |
-1.4665 |
-0.8467 |
-0.0836 |
|
-0.8467 |
-1.4665 |
-0.0836 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
Cl4 |
Cl5 |
| C1 |
|
1.0807 |
1.7769 |
1.7769 |
1.7769 |
| H2 |
1.0807 |
| 2.3428 |
2.3428 |
2.3428 |
| Cl3 |
1.7769 |
2.3428 |
| 2.9330 |
2.9330 |
| Cl4 |
1.7769 |
2.3428 |
2.9330 |
| 2.9330 |
| Cl5 |
1.7769 |
2.3428 |
2.9330 |
2.9330 |
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Maximum atom distance is 2.9330Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
C1 |
Cl4 |
111.242 |
|
Cl3 |
C1 |
Cl5 |
111.242 |
|
Cl4 |
C1 |
Cl5 |
111.242 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Cl3 |
107.637 |
|
H2 |
C1 |
Cl4 |
107.637 |
|
H2 |
C1 |
Cl5 |
107.637 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.