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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 CHCl3 (Chloroform)
1A1 C3V
1910171554
InChI=1S/CHCl3/c2-1(3)4/h1H INChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.4558 |
|
0.0000 |
0.0000 |
0.4558 |
H2 |
0.0000 |
0.0000 |
1.5377 |
|
0.0000 |
0.0000 |
1.5377 |
Cl3 |
0.0000 |
1.6945 |
-0.0838 |
|
1.6945 |
0.0000 |
-0.0838 |
Cl4 |
1.4675 |
-0.8473 |
-0.0838 |
|
-0.8473 |
1.4675 |
-0.0838 |
Cl5 |
-1.4675 |
-0.8473 |
-0.0838 |
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-0.8473 |
-1.4675 |
-0.0838 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Cl3 |
Cl4 |
Cl5 |
C1 |
|
1.0820 |
1.7783 |
1.7783 |
1.7783 |
H2 |
1.0820 |
| 2.3454 |
2.3454 |
2.3454 |
Cl3 |
1.7783 |
2.3454 |
| 2.9350 |
2.9350 |
Cl4 |
1.7783 |
2.3454 |
2.9350 |
| 2.9350 |
Cl5 |
1.7783 |
2.3454 |
2.9350 |
2.9350 |
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Maximum atom distance is 2.9350Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
C1 |
Cl4 |
111.218 |
|
Cl3 |
C1 |
Cl5 |
111.218 |
Cl4 |
C1 |
Cl5 |
111.218 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Cl3 |
107.662 |
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H2 |
C1 |
Cl4 |
107.662 |
H2 |
C1 |
Cl5 |
107.662 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.