|
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 CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
QCISD/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6690 |
-0.1455 |
0.0000 |
|
0.3780 |
-0.5520 |
-0.1455 |
H2 |
-1.5795 |
0.4457 |
0.0000 |
|
0.8923 |
-1.3032 |
0.4457 |
Br3 |
0.8097 |
1.1201 |
0.0000 |
|
-0.4575 |
0.6681 |
1.1201 |
Cl4 |
-0.6690 |
-1.1405 |
1.4632 |
|
1.5853 |
0.2747 |
-1.1405 |
Cl5 |
-0.6690 |
-1.1405 |
-1.4632 |
|
-0.8293 |
-1.3787 |
-1.1405 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0855 |
1.9464 |
1.7695 |
1.7695 |
H2 |
1.0855 |
| 2.4826 |
2.3422 |
2.3422 |
Br3 |
1.9464 |
2.4826 |
| 3.0722 |
3.0722 |
Cl4 |
1.7695 |
2.3422 |
3.0722 |
| 2.9265 |
Cl5 |
1.7695 |
2.3422 |
3.0722 |
2.9265 |
|
Maximum atom distance is 3.0722Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.447 |
|
Br3 |
C1 |
Cl5 |
111.447 |
Cl4 |
C1 |
Cl5 |
111.567 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.444 |
|
H2 |
C1 |
Cl4 |
107.833 |
H2 |
C1 |
Cl5 |
107.833 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.