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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 CH2BrCl (Methane, bromochloro-)
1A' CS
1910171554
InChI=1S/CH2BrCl/c2-1-3/h1H2 INChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N
QCISD(T)=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
1.0355 |
0.0000 |
|
-0.5989 |
0.8447 |
0.0000 |
Br2 |
0.8405 |
-0.7294 |
0.0000 |
|
1.1076 |
-0.1089 |
0.0000 |
Cl3 |
-1.7699 |
0.9542 |
0.0000 |
|
-1.9957 |
-0.2452 |
0.0000 |
H4 |
0.3346 |
1.5469 |
0.9014 |
|
-0.6218 |
1.4554 |
0.9014 |
H5 |
0.3346 |
1.5469 |
-0.9014 |
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-0.6218 |
1.4554 |
-0.9014 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
H4 |
H5 |
C1 |
| 1.9548 |
1.7718 |
1.0890 |
1.0890 |
Br2 |
1.9548 |
| 3.1063 |
2.5000 |
2.5000 |
Cl3 |
1.7718 |
3.1063 |
| 2.3648 |
2.3648 |
H4 |
1.0890 |
2.5000 |
2.3648 |
| 1.8028 |
H5 |
1.0890 |
2.5000 |
2.3648 |
1.8028 |
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Maximum atom distance is 3.1063Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
112.839 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H4 |
106.970 |
|
Br2 |
C1 |
H5 |
106.970 |
Cl3 |
C1 |
H4 |
109.172 |
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Cl3 |
C1 |
H5 |
109.172 |
H4 |
C1 |
H5 |
111.728 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.