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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
MP4/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6850 |
-0.1389 |
0.0000 |
|
0.3895 |
-0.5635 |
-0.1389 |
H2 |
-1.5837 |
0.4770 |
0.0000 |
|
0.9005 |
-1.3027 |
0.4770 |
Br3 |
0.8281 |
1.1096 |
0.0000 |
|
-0.4709 |
0.6812 |
1.1096 |
Cl4 |
-0.6850 |
-1.1318 |
1.4668 |
|
1.5961 |
0.2706 |
-1.1318 |
Cl5 |
-0.6850 |
-1.1318 |
-1.4668 |
|
-0.8171 |
-1.3976 |
-1.1318 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.0895 |
1.9618 |
1.7713 |
1.7713 |
H2 |
1.0895 |
| 2.4934 |
2.3553 |
2.3553 |
Br3 |
1.9618 |
2.4934 |
| 3.0766 |
3.0766 |
Cl4 |
1.7713 |
2.3553 |
3.0766 |
| 2.9337 |
Cl5 |
1.7713 |
2.3553 |
3.0766 |
2.9337 |
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Maximum atom distance is 3.0766Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
110.902 |
|
Br3 |
C1 |
Cl5 |
110.902 |
Cl4 |
C1 |
Cl5 |
111.814 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
106.047 |
|
H2 |
C1 |
Cl4 |
108.475 |
H2 |
C1 |
Cl5 |
108.475 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.