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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
M06-2X/daug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6724 |
-0.1316 |
0.0000 |
|
0.3810 |
-0.5541 |
-0.1316 |
H2 |
-1.5740 |
0.4627 |
0.0000 |
|
0.8917 |
-1.2970 |
0.4627 |
Br3 |
0.8135 |
1.1053 |
0.0000 |
|
-0.4609 |
0.6703 |
1.1053 |
Cl4 |
-0.6724 |
-1.1282 |
1.4535 |
|
1.5787 |
0.2693 |
-1.1282 |
Cl5 |
-0.6724 |
-1.1282 |
-1.4535 |
|
-0.8168 |
-1.3776 |
-1.1282 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0798 |
1.9334 |
1.7624 |
1.7624 |
H2 |
1.0798 |
| 2.4724 |
2.3359 |
2.3359 |
Br3 |
1.9334 |
2.4724 |
| 3.0511 |
3.0511 |
Cl4 |
1.7624 |
2.3359 |
3.0511 |
| 2.9070 |
Cl5 |
1.7624 |
2.3359 |
3.0511 |
2.9070 |
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Maximum atom distance is 3.0511Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.211 |
|
Br3 |
C1 |
Cl5 |
111.211 |
Cl4 |
C1 |
Cl5 |
111.125 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.832 |
|
H2 |
C1 |
Cl4 |
108.134 |
H2 |
C1 |
Cl5 |
108.134 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.