|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2BrCl (Methane, bromochloro-)
1A' CS
1910171554
InChI=1S/CH2BrCl/c2-1-3/h1H2 INChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N
B3LYP/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0297 |
0.0000 |
|
-0.5988 |
0.8377 |
0.0000 |
| Br2 |
0.8415 |
-0.7342 |
0.0000 |
|
1.1116 |
-0.1080 |
0.0000 |
| Cl3 |
-1.7712 |
0.9676 |
0.0000 |
|
-2.0036 |
-0.2428 |
0.0000 |
| H4 |
0.3285 |
1.5348 |
0.8979 |
|
-0.6252 |
1.4396 |
0.8979 |
| H5 |
0.3285 |
1.5348 |
-0.8979 |
|
-0.6252 |
1.4396 |
-0.8979 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9544 |
1.7723 |
1.0813 |
1.0813 |
| Br2 |
1.9544 |
| 3.1181 |
2.4935 |
2.4935 |
| Cl3 |
1.7723 |
3.1181 |
| 2.3530 |
2.3530 |
| H4 |
1.0813 |
2.4935 |
2.3530 |
| 1.7958 |
| H5 |
1.0813 |
2.4935 |
2.3530 |
1.7958 |
|
Maximum atom distance is 3.1181Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.495 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
106.903 |
|
Br2 |
C1 |
H5 |
106.903 |
|
Cl3 |
C1 |
H4 |
108.661 |
|
Cl3 |
C1 |
H5 |
108.661 |
|
H4 |
C1 |
H5 |
112.281 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.