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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
mPW1PW91/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6412 |
-0.1234 |
0.0000 |
|
0.3612 |
-0.5298 |
-0.1234 |
H2 |
-1.6200 |
0.3985 |
0.0000 |
|
0.9125 |
-1.3386 |
0.3985 |
Br3 |
0.7791 |
1.1598 |
0.0000 |
|
-0.4388 |
0.6437 |
1.1598 |
Cl4 |
-0.6412 |
-1.1839 |
1.5054 |
|
1.6050 |
0.3181 |
-1.1839 |
Cl5 |
-0.6412 |
-1.1839 |
-1.5054 |
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-0.8826 |
-1.3777 |
-1.1839 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.1093 |
1.9141 |
1.8414 |
1.8414 |
H2 |
1.1093 |
| 2.5170 |
2.3933 |
2.3933 |
Br3 |
1.9141 |
2.5170 |
| 3.1267 |
3.1267 |
Cl4 |
1.8414 |
2.3933 |
3.1267 |
| 3.0107 |
Cl5 |
1.8414 |
2.3933 |
3.1267 |
3.0107 |
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Maximum atom distance is 3.1267Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
112.711 |
|
Br3 |
C1 |
Cl5 |
112.711 |
Cl4 |
C1 |
Cl5 |
109.674 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
109.838 |
|
H2 |
C1 |
Cl4 |
105.720 |
H2 |
C1 |
Cl5 |
105.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.