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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
HF/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6751 |
-0.1330 |
0.0000 |
|
0.3748 |
-0.5615 |
-0.1330 |
H2 |
-1.5857 |
0.4324 |
0.0000 |
|
0.8803 |
-1.3189 |
0.4324 |
Br3 |
0.8168 |
1.1448 |
0.0000 |
|
-0.4535 |
0.6794 |
1.1448 |
Cl4 |
-0.6751 |
-1.1677 |
1.5042 |
|
1.6259 |
0.2735 |
-1.1677 |
Cl5 |
-0.6751 |
-1.1677 |
-1.5042 |
|
-0.8764 |
-1.3966 |
-1.1677 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0719 |
1.9643 |
1.8257 |
1.8257 |
H2 |
1.0719 |
| 2.5059 |
2.3774 |
2.3774 |
Br3 |
1.9643 |
2.5059 |
| 3.1363 |
3.1363 |
Cl4 |
1.8257 |
2.3774 |
3.1363 |
| 3.0084 |
Cl5 |
1.8257 |
2.3774 |
3.1363 |
3.0084 |
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Maximum atom distance is 3.1363Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.633 |
|
Br3 |
C1 |
Cl5 |
111.633 |
Cl4 |
C1 |
Cl5 |
110.956 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.580 |
|
H2 |
C1 |
Cl4 |
107.396 |
H2 |
C1 |
Cl5 |
107.396 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.