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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 CH2Br (bromomethyl radical)
2A' CS
1910171554
InChI=1S/CH2Br/c1-2/h1H2 INChIKey=AOJDZKCUAATBGE-UHFFFAOYSA-N
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0001 |
1.4791 |
0.0000 |
|
0.0000 |
-0.0001 |
1.4791 |
Br2 |
-0.0001 |
-0.3668 |
0.0000 |
|
0.0000 |
-0.0001 |
-0.3668 |
H3 |
0.0019 |
1.9816 |
0.9544 |
|
0.9544 |
0.0068 |
1.9816 |
H4 |
0.0019 |
1.9816 |
-0.9544 |
|
-0.9544 |
-0.0031 |
1.9816 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 |
| 1.8459 |
1.0786 |
1.0786 |
Br2 |
1.8459 |
| 2.5349 |
2.5349 |
H3 |
1.0786 |
2.5349 |
| 1.9088 |
H4 |
1.0786 |
2.5349 |
1.9088 |
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Maximum atom distance is 2.5349Å
between atoms Br2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
117.768 |
|
Br2 |
C1 |
H4 |
117.768 |
H3 |
C1 |
H4 |
124.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.