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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
B1B95/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6796 |
-0.1154 |
0.0000 |
|
0.3864 |
-0.5591 |
-0.1154 |
H2 |
-1.5825 |
0.4829 |
0.0000 |
|
0.8998 |
-1.3017 |
0.4829 |
Br3 |
0.8219 |
1.0957 |
0.0000 |
|
-0.4673 |
0.6761 |
1.0957 |
Cl4 |
-0.6796 |
-1.1218 |
1.4676 |
|
1.5937 |
0.2754 |
-1.1218 |
Cl5 |
-0.6796 |
-1.1218 |
-1.4676 |
|
-0.8208 |
-1.3935 |
-1.1218 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0831 |
1.9291 |
1.7795 |
1.7795 |
H2 |
1.0831 |
| 2.4812 |
2.3546 |
2.3546 |
Br3 |
1.9291 |
2.4812 |
| 3.0538 |
3.0538 |
Cl4 |
1.7795 |
2.3546 |
3.0538 |
| 2.9351 |
Cl5 |
1.7795 |
2.3546 |
3.0538 |
2.9351 |
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Maximum atom distance is 3.0538Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
110.797 |
|
Br3 |
C1 |
Cl5 |
110.797 |
Cl4 |
C1 |
Cl5 |
111.121 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
107.575 |
|
H2 |
C1 |
Cl4 |
108.206 |
H2 |
C1 |
Cl5 |
108.206 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.