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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
B1B95/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6645 |
-0.1468 |
0.0000 |
|
0.3764 |
-0.5476 |
-0.1468 |
H2 |
-1.5702 |
0.4428 |
0.0000 |
|
0.8894 |
-1.2940 |
0.4428 |
Br3 |
0.8043 |
1.1164 |
0.0000 |
|
-0.4556 |
0.6628 |
1.1164 |
Cl4 |
-0.6645 |
-1.1364 |
1.4578 |
|
1.5778 |
0.2781 |
-1.1364 |
Cl5 |
-0.6645 |
-1.1364 |
-1.4578 |
|
-0.8250 |
-1.3734 |
-1.1364 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0807 |
1.9373 |
1.7620 |
1.7620 |
H2 |
1.0807 |
| 2.4682 |
2.3322 |
2.3322 |
Br3 |
1.9373 |
2.4682 |
| 3.0591 |
3.0591 |
Cl4 |
1.7620 |
2.3322 |
3.0591 |
| 2.9157 |
Cl5 |
1.7620 |
2.3322 |
3.0591 |
2.9157 |
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Maximum atom distance is 3.0591Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.482 |
|
Br3 |
C1 |
Cl5 |
111.482 |
Cl4 |
C1 |
Cl5 |
111.663 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.240 |
|
H2 |
C1 |
Cl4 |
107.843 |
H2 |
C1 |
Cl5 |
107.843 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.