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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 CH2BrCl (Methane, bromochloro-)
1A' CS
1910171554
InChI=1S/CH2BrCl/c2-1-3/h1H2 INChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N
MP2=FULL/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0580 |
0.0000 |
|
0.5958 |
-0.8744 |
0.0000 |
| Br2 |
0.8873 |
-0.7193 |
0.0000 |
|
-1.1383 |
0.0948 |
0.0000 |
| Cl3 |
-1.8611 |
0.9217 |
0.0000 |
|
2.0570 |
0.2863 |
0.0000 |
| H4 |
0.2914 |
1.5802 |
0.9070 |
|
0.6490 |
-1.4700 |
0.9070 |
| H5 |
0.2914 |
1.5802 |
-0.9070 |
|
0.6490 |
-1.4700 |
-0.9070 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
H4 |
H5 |
| C1 |
| 1.9866 |
1.8661 |
1.0864 |
1.0864 |
| Br2 |
1.9866 |
| 3.2010 |
2.5428 |
2.5428 |
| Cl3 |
1.8661 |
3.2010 |
| 2.4268 |
2.4268 |
| H4 |
1.0864 |
2.5428 |
2.4268 |
| 1.8140 |
| H5 |
1.0864 |
2.5428 |
2.4268 |
1.8140 |
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Maximum atom distance is 3.2010Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.338 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H4 |
108.075 |
|
Br2 |
C1 |
H5 |
108.075 |
|
Cl3 |
C1 |
H4 |
107.617 |
|
Cl3 |
C1 |
H5 |
107.617 |
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H4 |
C1 |
H5 |
113.203 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.