|
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 HCCl (Chloromethylene)
1A' CS
1910171554
InChI=1S/CHCl/c1-2/h1H INChIKey=LKYXEULZVGJVTG-UHFFFAOYSA-N
mPW1PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0465 |
1.3067 |
0.0000 |
|
1.3072 |
-0.0319 |
0.0000 |
| Cl2 |
0.0465 |
-0.5479 |
0.0000 |
|
-0.5441 |
0.0792 |
0.0000 |
| H3 |
-1.0689 |
1.4739 |
0.0000 |
|
1.4072 |
-1.1553 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
H3 |
| C1 |
| 1.8546 |
1.1278 |
| Cl2 |
1.8546 |
| 2.3090 |
| H3 |
1.1278 |
2.3090 |
|
Maximum atom distance is 2.3090Å
between atoms Cl2 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 |
|
Cl2 |
C1 |
H3 |
98.522 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.