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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
wB97X-D/Def2TZVPP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.5167 |
|
-1.5167 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
0.0000 |
0.4189 |
|
0.4189 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0307 |
-1.8532 |
|
-1.8532 |
0.8958 |
-0.5097 |
H4 |
0.8926 |
-0.5153 |
-1.8532 |
|
-1.8532 |
-0.0065 |
1.0307 |
H5 |
-0.8926 |
-0.5153 |
-1.8532 |
|
-1.8532 |
-0.8893 |
-0.5210 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
H5 |
C1 |
| 1.9355 |
1.0843 |
1.0843 |
1.0843 |
Br2 |
1.9355 |
| 2.4949 |
2.4949 |
2.4949 |
H3 |
1.0843 |
2.4949 |
| 1.7852 |
1.7852 |
H4 |
1.0843 |
2.4949 |
1.7852 |
| 1.7852 |
H5 |
1.0843 |
2.4949 |
1.7852 |
1.7852 |
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Maximum atom distance is 2.4949Å
between atoms Br2 and H4.
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 |
108.084 |
|
Br2 |
C1 |
H4 |
108.084 |
Br2 |
C1 |
H5 |
108.084 |
|
H3 |
C1 |
H4 |
110.822 |
H3 |
C1 |
H5 |
110.822 |
|
H4 |
C1 |
H5 |
110.822 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.