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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 CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6655 |
-0.1194 |
0.0000 |
|
0.3778 |
-0.5478 |
-0.1194 |
| H2 |
-1.5808 |
0.4608 |
0.0000 |
|
0.8975 |
-1.3013 |
0.4608 |
| Br3 |
0.8057 |
1.0983 |
0.0000 |
|
-0.4575 |
0.6633 |
1.0983 |
| Cl4 |
-0.6655 |
-1.1230 |
1.4579 |
|
1.5780 |
0.2799 |
-1.1230 |
| Cl5 |
-0.6655 |
-1.1230 |
-1.4579 |
|
-0.8223 |
-1.3756 |
-1.1230 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0837 |
1.9098 |
1.7700 |
1.7700 |
| H2 |
1.0837 |
| 2.4702 |
2.3392 |
2.3392 |
| Br3 |
1.9098 |
2.4702 |
| 3.0372 |
3.0372 |
| Cl4 |
1.7700 |
2.3392 |
3.0372 |
| 2.9159 |
| Cl5 |
1.7700 |
2.3392 |
3.0372 |
2.9159 |
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Maximum atom distance is 3.0372Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.194 |
|
Br3 |
C1 |
Cl5 |
111.194 |
|
Cl4 |
C1 |
Cl5 |
110.914 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
108.018 |
|
H2 |
C1 |
Cl4 |
107.672 |
|
H2 |
C1 |
Cl5 |
107.672 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.