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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6754 |
-0.1072 |
0.0000 |
|
0.3828 |
-0.5565 |
-0.1072 |
| H2 |
-1.6136 |
0.4309 |
0.0000 |
|
0.9146 |
-1.3294 |
0.4309 |
| Br3 |
0.8180 |
1.1624 |
0.0000 |
|
-0.4637 |
0.6740 |
1.1624 |
| Cl4 |
-0.6754 |
-1.1903 |
1.5245 |
|
1.6388 |
0.3076 |
-1.1903 |
| Cl5 |
-0.6754 |
-1.1903 |
-1.5245 |
|
-0.8731 |
-1.4206 |
-1.1903 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
| C1 |
|
1.0815 |
1.9602 |
1.8701 |
1.8701 |
| H2 |
1.0815 |
| 2.5393 |
2.4151 |
2.4151 |
| Br3 |
1.9602 |
2.5393 |
| 3.1765 |
3.1765 |
| Cl4 |
1.8701 |
2.4151 |
3.1765 |
| 3.0490 |
| Cl5 |
1.8701 |
2.4151 |
3.1765 |
3.0490 |
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Maximum atom distance is 3.1765Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br3 |
C1 |
Cl4 |
112.032 |
|
Br3 |
C1 |
Cl5 |
112.032 |
|
Cl4 |
C1 |
Cl5 |
109.212 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
Br3 |
109.799 |
|
H2 |
C1 |
Cl4 |
106.747 |
|
H2 |
C1 |
Cl5 |
106.747 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.