|
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 CH3Cl (Methyl chloride)
1A1 C3V
1910171554
InChI=1S/CH3Cl/c1-2/h1H3 INChIKey=NEHMKBQYUWJMIP-UHFFFAOYSA-N
B97D3/cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.1416 |
|
-1.1416 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
0.0000 |
0.6656 |
|
0.6656 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
1.0449 |
-1.4883 |
|
-1.4883 |
-0.4189 |
0.9573 |
| H4 |
0.9049 |
-0.5225 |
-1.4883 |
|
-1.4883 |
1.0385 |
-0.1159 |
| H5 |
-0.9049 |
-0.5225 |
-1.4883 |
|
-1.4883 |
-0.6196 |
-0.8414 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
H4 |
H5 |
| C1 |
| 1.8072 |
1.1009 |
1.1009 |
1.1009 |
| Cl2 |
1.8072 |
| 2.3940 |
2.3940 |
2.3940 |
| H3 |
1.1009 |
2.3940 |
| 1.8098 |
1.8098 |
| H4 |
1.1009 |
2.3940 |
1.8098 |
| 1.8098 |
| H5 |
1.1009 |
2.3940 |
1.8098 |
1.8098 |
|
Maximum atom distance is 2.3940Å
between atoms Cl2 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 |
|
Cl2 |
C1 |
H3 |
108.357 |
|
Cl2 |
C1 |
H4 |
108.357 |
|
Cl2 |
C1 |
H5 |
108.357 |
|
H3 |
C1 |
H4 |
110.562 |
|
H3 |
C1 |
H5 |
110.562 |
|
H4 |
C1 |
H5 |
110.562 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.