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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
PBE1PBE/6-311+G(3df,2p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6691 |
-0.1419 |
0.0000 |
|
0.3796 |
-0.5510 |
-0.1419 |
H2 |
-1.5714 |
0.4572 |
0.0000 |
|
0.8914 |
-1.2941 |
0.4572 |
Br3 |
0.8096 |
1.1064 |
0.0000 |
|
-0.4593 |
0.6667 |
1.1064 |
Cl4 |
-0.6691 |
-1.1274 |
1.4492 |
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1.5730 |
0.2711 |
-1.1274 |
Cl5 |
-0.6691 |
-1.1274 |
-1.4492 |
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-0.8139 |
-1.3731 |
-1.1274 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0831 |
1.9352 |
1.7525 |
1.7525 |
H2 |
1.0831 |
| 2.4679 |
2.3292 |
2.3292 |
Br3 |
1.9352 |
2.4679 |
| 3.0458 |
3.0458 |
Cl4 |
1.7525 |
2.3292 |
3.0458 |
| 2.8984 |
Cl5 |
1.7525 |
2.3292 |
3.0458 |
2.8984 |
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Maximum atom distance is 3.0458Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.269 |
|
Br3 |
C1 |
Cl5 |
111.269 |
Cl4 |
C1 |
Cl5 |
111.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.244 |
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H2 |
C1 |
Cl4 |
108.123 |
H2 |
C1 |
Cl5 |
108.123 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.