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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
MP4/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6860 |
-0.1028 |
0.0000 |
|
0.3938 |
-0.5616 |
-0.1028 |
H2 |
-1.6275 |
0.4378 |
0.0000 |
|
0.9344 |
-1.3325 |
0.4378 |
Br3 |
0.8305 |
1.1735 |
0.0000 |
|
-0.4768 |
0.6799 |
1.1735 |
Cl4 |
-0.6860 |
-1.2027 |
1.5436 |
|
1.6577 |
0.3246 |
-1.2027 |
Cl5 |
-0.6860 |
-1.2027 |
-1.5436 |
|
-0.8700 |
-1.4479 |
-1.2027 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0856 |
1.9820 |
1.8954 |
1.8954 |
H2 |
1.0856 |
| 2.5657 |
2.4414 |
2.4414 |
Br3 |
1.9820 |
2.5657 |
| 3.2138 |
3.2138 |
Cl4 |
1.8954 |
2.4414 |
3.2138 |
| 3.0872 |
Cl5 |
1.8954 |
2.4414 |
3.2138 |
3.0872 |
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Maximum atom distance is 3.2138Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.943 |
|
Br3 |
C1 |
Cl5 |
111.943 |
Cl4 |
C1 |
Cl5 |
109.054 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
110.054 |
|
H2 |
C1 |
Cl4 |
106.794 |
H2 |
C1 |
Cl5 |
106.794 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.