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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
CCSD(T)=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0195 |
0.0000 |
|
-0.5826 |
0.8367 |
0.0000 |
| Br2 |
0.8398 |
-0.7170 |
0.0000 |
|
1.0988 |
-0.1085 |
0.0000 |
| Cl3 |
-1.7666 |
0.9360 |
0.0000 |
|
-1.9846 |
-0.2414 |
0.0000 |
| H4 |
0.3203 |
1.5323 |
0.8931 |
|
-0.6127 |
1.4405 |
0.8931 |
| H5 |
0.3203 |
1.5323 |
-0.8931 |
|
-0.6127 |
1.4405 |
-0.8931 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9289 |
1.7686 |
1.0785 |
1.0785 |
| Br2 |
1.9289 |
| 3.0863 |
2.4752 |
2.4752 |
| Cl3 |
1.7686 |
3.0863 |
| 2.3470 |
2.3470 |
| H4 |
1.0785 |
2.4752 |
2.3470 |
| 1.7862 |
| H5 |
1.0785 |
2.4752 |
2.3470 |
1.7862 |
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Maximum atom distance is 3.0863Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.100 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.379 |
|
Br2 |
C1 |
H5 |
107.379 |
|
Cl3 |
C1 |
H4 |
108.612 |
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Cl3 |
C1 |
H5 |
108.612 |
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H4 |
C1 |
H5 |
111.810 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.