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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 CHClBr2 (Methane, dibromochloro-)
1A' CS
1910171554
InChI=1S/CHBr2Cl/c2-1(3)4/h1H INChIKey=GATVIKZLVQHOMN-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2438 |
0.5647 |
0.0000 |
|
-0.2887 |
0.4853 |
-0.2438 |
| H2 |
-1.1660 |
1.1919 |
0.0000 |
|
-0.6093 |
1.0243 |
-1.1660 |
| Cl3 |
1.1586 |
1.7821 |
0.0000 |
|
-0.9111 |
1.5316 |
1.1586 |
| Br4 |
-0.2438 |
-0.4982 |
1.6280 |
|
1.6539 |
0.4041 |
-0.2438 |
| Br5 |
-0.2438 |
-0.4982 |
-1.6280 |
|
-1.1444 |
-1.2605 |
-0.2438 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
Br4 |
Br5 |
| C1 |
|
1.1152 |
1.8572 |
1.9442 |
1.9442 |
| H2 |
1.1152 |
| 2.3984 |
2.5213 |
2.5213 |
| Cl3 |
1.8572 |
2.3984 |
| 3.1332 |
3.1332 |
| Br4 |
1.9442 |
2.5213 |
3.1332 |
| 3.2560 |
| Br5 |
1.9442 |
2.5213 |
3.1332 |
3.2560 |
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Maximum atom distance is 3.2560Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
C1 |
Br4 |
111.001 |
|
Cl3 |
C1 |
Br5 |
111.001 |
|
Br4 |
C1 |
Br5 |
113.719 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Cl3 |
104.816 |
|
H2 |
C1 |
Br4 |
107.906 |
|
H2 |
C1 |
Br5 |
107.906 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.