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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 CH3Br (methyl bromide)
1A1 C3V
1910171554
InChI=1S/CH3Br/c1-2/h1H3 INChIKey=GZUXJHMPEANEGY-UHFFFAOYSA-N
B2PLYP=FULL/6-311G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.5294 |
|
-1.5294 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
0.0000 |
0.4219 |
|
0.4219 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0325 |
-1.8638 |
|
-1.8638 |
0.5298 |
0.8862 |
H4 |
0.8941 |
-0.5162 |
-1.8638 |
|
-1.8638 |
0.5025 |
-0.9019 |
H5 |
-0.8941 |
-0.5162 |
-1.8638 |
|
-1.8638 |
-1.0323 |
0.0157 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
H5 |
C1 |
| 1.9513 |
1.0853 |
1.0853 |
1.0853 |
Br2 |
1.9513 |
| 2.5081 |
2.5081 |
2.5081 |
H3 |
1.0853 |
2.5081 |
| 1.7883 |
1.7883 |
H4 |
1.0853 |
2.5081 |
1.7883 |
| 1.7883 |
H5 |
1.0853 |
2.5081 |
1.7883 |
1.7883 |
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Maximum atom distance is 2.5081Å
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 |
107.946 |
|
Br2 |
C1 |
H4 |
107.946 |
Br2 |
C1 |
H5 |
107.946 |
|
H3 |
C1 |
H4 |
110.952 |
H3 |
C1 |
H5 |
110.952 |
|
H4 |
C1 |
H5 |
110.952 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.