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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
CCSD/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6743 |
-0.1380 |
0.0000 |
|
0.3928 |
-0.5481 |
-0.1380 |
H2 |
-1.5912 |
0.4621 |
0.0000 |
|
0.9269 |
-1.2934 |
0.4621 |
Br3 |
0.8161 |
1.1189 |
0.0000 |
|
-0.4754 |
0.6634 |
1.1189 |
Cl4 |
-0.6743 |
-1.1410 |
1.4687 |
|
1.5866 |
0.3074 |
-1.1410 |
Cl5 |
-0.6743 |
-1.1410 |
-1.4687 |
|
-0.8010 |
-1.4036 |
-1.1410 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0958 |
1.9497 |
1.7785 |
1.7785 |
H2 |
1.0958 |
| 2.4953 |
2.3596 |
2.3596 |
Br3 |
1.9497 |
2.4953 |
| 3.0799 |
3.0799 |
Cl4 |
1.7785 |
2.3596 |
3.0799 |
| 2.9373 |
Cl5 |
1.7785 |
2.3596 |
3.0799 |
2.9373 |
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Maximum atom distance is 3.0799Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.320 |
|
Br3 |
C1 |
Cl5 |
111.320 |
Cl4 |
C1 |
Cl5 |
111.335 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.658 |
|
H2 |
C1 |
Cl4 |
107.990 |
H2 |
C1 |
Cl5 |
107.990 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.