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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
CCD/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6903 |
-0.1201 |
0.0000 |
|
0.3935 |
-0.5671 |
-0.1201 |
H2 |
-1.5776 |
0.4984 |
0.0000 |
|
0.8994 |
-1.2962 |
0.4984 |
Br3 |
0.8340 |
1.0931 |
0.0000 |
|
-0.4754 |
0.6852 |
1.0931 |
Cl4 |
-0.6903 |
-1.1187 |
1.4542 |
|
1.5883 |
0.2619 |
-1.1187 |
Cl5 |
-0.6903 |
-1.1187 |
-1.4542 |
|
-0.8013 |
-1.3961 |
-1.1187 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0816 |
1.9481 |
1.7641 |
1.7641 |
H2 |
1.0816 |
| 2.4839 |
2.3488 |
2.3488 |
Br3 |
1.9481 |
2.4839 |
| 3.0545 |
3.0545 |
Cl4 |
1.7641 |
2.3488 |
3.0545 |
| 2.9085 |
Cl5 |
1.7641 |
2.3488 |
3.0545 |
2.9085 |
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Maximum atom distance is 3.0545Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
110.642 |
|
Br3 |
C1 |
Cl5 |
110.642 |
Cl4 |
C1 |
Cl5 |
111.045 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.609 |
|
H2 |
C1 |
Cl4 |
108.885 |
H2 |
C1 |
Cl5 |
108.885 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.