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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/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6689 |
-0.1387 |
0.0000 |
|
0.3801 |
-0.5504 |
-0.1387 |
H2 |
-1.5757 |
0.4515 |
0.0000 |
|
0.8954 |
-1.2966 |
0.4515 |
Br3 |
0.8095 |
1.1139 |
0.0000 |
|
-0.4600 |
0.6661 |
1.1139 |
Cl4 |
-0.6689 |
-1.1354 |
1.4591 |
|
1.5808 |
0.2787 |
-1.1354 |
Cl5 |
-0.6689 |
-1.1354 |
-1.4591 |
|
-0.8206 |
-1.3796 |
-1.1354 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0819 |
1.9377 |
1.7671 |
1.7671 |
H2 |
1.0819 |
| 2.4755 |
2.3387 |
2.3387 |
Br3 |
1.9377 |
2.4755 |
| 3.0618 |
3.0618 |
Cl4 |
1.7671 |
2.3387 |
3.0618 |
| 2.9183 |
Cl5 |
1.7671 |
2.3387 |
3.0618 |
2.9183 |
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Maximum atom distance is 3.0618Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
111.384 |
|
Br3 |
C1 |
Cl5 |
111.384 |
Cl4 |
C1 |
Cl5 |
111.324 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.673 |
|
H2 |
C1 |
Cl4 |
107.920 |
H2 |
C1 |
Cl5 |
107.920 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.