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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHClBr2 (Methane, dibromochloro-)
1A' CS
1910171554
InChI=1S/CHBr2Cl/c2-1(3)4/h1H INChIKey=GATVIKZLVQHOMN-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.2429 |
0.6046 |
0.0000 |
|
-0.3014 |
0.5241 |
-0.2429 |
| H2 |
-1.1717 |
1.1693 |
0.0000 |
|
-0.5829 |
1.0136 |
-1.1717 |
| Cl3 |
1.1548 |
1.8291 |
0.0000 |
|
-0.9118 |
1.5856 |
1.1548 |
| Br4 |
-0.2429 |
-0.5127 |
1.6624 |
|
1.6968 |
0.3842 |
-0.2429 |
| Br5 |
-0.2429 |
-0.5127 |
-1.6624 |
|
-1.1856 |
-1.2732 |
-0.2429 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Cl3 |
Br4 |
Br5 |
| C1 |
|
1.0870 |
1.8582 |
2.0030 |
2.0030 |
| H2 |
1.0870 |
| 2.4182 |
2.5408 |
2.5408 |
| Cl3 |
1.8582 |
2.4182 |
| 3.1940 |
3.1940 |
| Br4 |
2.0030 |
2.5408 |
3.1940 |
| 3.3249 |
| Br5 |
2.0030 |
2.5408 |
3.1940 |
3.3249 |
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Maximum atom distance is 3.3249Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl3 |
C1 |
Br4 |
111.567 |
|
Cl3 |
C1 |
Br5 |
111.567 |
|
Br4 |
C1 |
Br5 |
112.190 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Cl3 |
107.480 |
|
H2 |
C1 |
Br4 |
106.845 |
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H2 |
C1 |
Br5 |
106.845 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.