|
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
B2PLYP=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0250 |
0.0000 |
|
0.5909 |
-0.8375 |
0.0000 |
| Br2 |
0.8438 |
-0.7305 |
0.0000 |
|
-1.1106 |
0.1104 |
0.0000 |
| Cl3 |
-1.7756 |
0.9614 |
0.0000 |
|
2.0050 |
0.2382 |
0.0000 |
| H4 |
0.3257 |
1.5374 |
0.8963 |
|
0.6202 |
-1.4439 |
0.8963 |
| H5 |
0.3257 |
1.5374 |
-0.8963 |
|
0.6202 |
-1.4439 |
-0.8963 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9478 |
1.7767 |
1.0826 |
1.0826 |
| Br2 |
1.9478 |
| 3.1183 |
2.4930 |
2.4930 |
| Cl3 |
1.7767 |
3.1183 |
| 2.3559 |
2.3559 |
| H4 |
1.0826 |
2.4930 |
2.3559 |
| 1.7926 |
| H5 |
1.0826 |
2.4930 |
2.3559 |
1.7926 |
|
Maximum atom distance is 3.1183Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.621 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.232 |
|
Br2 |
C1 |
H5 |
107.232 |
|
Cl3 |
C1 |
H4 |
108.518 |
|
Cl3 |
C1 |
H5 |
108.518 |
|
H4 |
C1 |
H5 |
111.776 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.