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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6730 |
-0.1476 |
0.0000 |
|
0.3791 |
-0.5561 |
-0.1476 |
| H2 |
-1.5790 |
0.4408 |
0.0000 |
|
0.8895 |
-1.3047 |
0.4408 |
| Br3 |
0.8142 |
1.1318 |
0.0000 |
|
-0.4587 |
0.6728 |
1.1318 |
| Cl4 |
-0.6730 |
-1.1520 |
1.4774 |
|
1.5998 |
0.2761 |
-1.1520 |
| Cl5 |
-0.6730 |
-1.1520 |
-1.4774 |
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-0.8416 |
-1.3882 |
-1.1520 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0803 |
1.9618 |
1.7865 |
1.7865 |
| H2 |
1.0803 |
| 2.4910 |
2.3538 |
2.3538 |
| Br3 |
1.9618 |
2.4910 |
| 3.1000 |
3.1000 |
| Cl4 |
1.7865 |
2.3538 |
3.1000 |
| 2.9547 |
| Cl5 |
1.7865 |
2.3538 |
3.1000 |
2.9547 |
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Maximum atom distance is 3.1000Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
111.509 |
|
Br3 |
C1 |
Cl5 |
111.509 |
|
Cl4 |
C1 |
Cl5 |
111.579 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
106.300 |
|
H2 |
C1 |
Cl4 |
107.830 |
|
H2 |
C1 |
Cl5 |
107.830 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.