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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 CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
QCISD/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6913 |
-0.1144 |
0.0000 |
|
0.3884 |
-0.5719 |
-0.1144 |
H2 |
-1.5946 |
0.4903 |
0.0000 |
|
0.8958 |
-1.3192 |
0.4903 |
Br3 |
0.8357 |
1.1040 |
0.0000 |
|
-0.4695 |
0.6913 |
1.1040 |
Cl4 |
-0.6913 |
-1.1307 |
1.4788 |
|
1.6118 |
0.2588 |
-1.1307 |
Cl5 |
-0.6913 |
-1.1307 |
-1.4788 |
|
-0.8350 |
-1.4027 |
-1.1307 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0870 |
1.9536 |
1.7944 |
1.7944 |
H2 |
1.0870 |
| 2.5066 |
2.3729 |
2.3729 |
Br3 |
1.9536 |
2.5066 |
| 3.0843 |
3.0843 |
Cl4 |
1.7944 |
2.3729 |
3.0843 |
| 2.9576 |
Cl5 |
1.7944 |
2.3729 |
3.0843 |
2.9576 |
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Maximum atom distance is 3.0843Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
110.687 |
|
Br3 |
C1 |
Cl5 |
110.687 |
Cl4 |
C1 |
Cl5 |
111.002 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.610 |
|
H2 |
C1 |
Cl4 |
108.367 |
H2 |
C1 |
Cl5 |
108.367 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.