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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
BLYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0101 |
1.5048 |
0.0000 |
|
0.0000 |
-0.0101 |
1.5048 |
Br2 |
-0.0101 |
-0.3735 |
0.0000 |
|
0.0000 |
-0.0101 |
-0.3735 |
H3 |
0.2078 |
2.0218 |
0.9508 |
|
0.9506 |
0.2085 |
2.0218 |
H4 |
0.2078 |
2.0218 |
-0.9508 |
|
-0.9509 |
0.2071 |
2.0218 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
C1 |
| 1.8783 |
1.1040 |
1.1040 |
Br2 |
1.8783 |
| 2.5862 |
2.5862 |
H3 |
1.1040 |
2.5862 |
| 1.9015 |
H4 |
1.1040 |
2.5862 |
1.9015 |
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Maximum atom distance is 2.5862Å
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 |
117.924 |
|
Br2 |
C1 |
H4 |
117.924 |
H3 |
C1 |
H4 |
118.911 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.