|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3Br (methyl bromide)
1A1 C3V
1910171554
InChI=1S/CH3Br/c1-2/h1H3 INChIKey=GZUXJHMPEANEGY-UHFFFAOYSA-N
B1B95/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.5197 |
|
-1.5197 |
0.0000 |
0.0000 |
Br2 |
0.0000 |
0.0000 |
0.4194 |
|
0.4194 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.0298 |
-1.8540 |
|
-1.8540 |
0.9502 |
-0.3971 |
H4 |
0.8919 |
-0.5149 |
-1.8540 |
|
-1.8540 |
-0.1312 |
1.0214 |
H5 |
-0.8919 |
-0.5149 |
-1.8540 |
|
-1.8540 |
-0.8190 |
-0.6243 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
H4 |
H5 |
C1 |
| 1.9392 |
1.0827 |
1.0827 |
1.0827 |
Br2 |
1.9392 |
| 2.4958 |
2.4958 |
2.4958 |
H3 |
1.0827 |
2.4958 |
| 1.7837 |
1.7837 |
H4 |
1.0827 |
2.4958 |
1.7837 |
| 1.7837 |
H5 |
1.0827 |
2.4958 |
1.7837 |
1.7837 |
|
Maximum atom distance is 2.4958Å
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 |
107.984 |
|
Br2 |
C1 |
H4 |
107.984 |
Br2 |
C1 |
H5 |
107.984 |
|
H3 |
C1 |
H4 |
110.916 |
H3 |
C1 |
H5 |
110.916 |
|
H4 |
C1 |
H5 |
110.916 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.