|
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
B1B95/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0195 |
0.0000 |
|
-0.5872 |
0.8334 |
0.0000 |
| Br2 |
0.8372 |
-0.7222 |
0.0000 |
|
1.1003 |
-0.1081 |
0.0000 |
| Cl3 |
-1.7625 |
0.9467 |
0.0000 |
|
-1.9861 |
-0.2412 |
0.0000 |
| H4 |
0.3298 |
1.5320 |
0.8972 |
|
-0.6128 |
1.4423 |
0.8972 |
| H5 |
0.3298 |
1.5320 |
-0.8972 |
|
-0.6128 |
1.4423 |
-0.8972 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9325 |
1.7640 |
1.0846 |
1.0846 |
| Br2 |
1.9325 |
| 3.0893 |
2.4786 |
2.4786 |
| Cl3 |
1.7640 |
3.0893 |
| 2.3505 |
2.3505 |
| H4 |
1.0846 |
2.4786 |
2.3505 |
| 1.7945 |
| H5 |
1.0846 |
2.4786 |
2.3505 |
1.7945 |
|
Maximum atom distance is 3.0893Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
113.308 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
107.103 |
|
Br2 |
C1 |
H5 |
107.103 |
|
Cl3 |
C1 |
H4 |
108.861 |
|
Cl3 |
C1 |
H5 |
108.861 |
|
H4 |
C1 |
H5 |
111.636 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.