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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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6460 |
-0.1217 |
0.0000 |
|
0.3622 |
-0.5349 |
-0.1217 |
| H2 |
-1.6285 |
0.3993 |
0.0000 |
|
0.9132 |
-1.3483 |
0.3993 |
| Br3 |
0.7848 |
1.1681 |
0.0000 |
|
-0.4401 |
0.6498 |
1.1681 |
| Cl4 |
-0.6460 |
-1.1927 |
1.5186 |
|
1.6196 |
0.3167 |
-1.1927 |
| Cl5 |
-0.6460 |
-1.1927 |
-1.5186 |
|
-0.8951 |
-1.3864 |
-1.1927 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.1121 |
1.9263 |
1.8583 |
1.8583 |
| H2 |
1.1121 |
| 2.5328 |
2.4095 |
2.4095 |
| Br3 |
1.9263 |
2.5328 |
| 3.1507 |
3.1507 |
| Cl4 |
1.8583 |
2.4095 |
3.1507 |
| 3.0372 |
| Cl5 |
1.8583 |
2.4095 |
3.1507 |
3.0372 |
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Maximum atom distance is 3.1507Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
112.700 |
|
Br3 |
C1 |
Cl5 |
112.700 |
|
Cl4 |
C1 |
Cl5 |
109.612 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
110.031 |
|
H2 |
C1 |
Cl4 |
105.664 |
|
H2 |
C1 |
Cl5 |
105.664 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.