Geometric Data
Point Group C1
Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description |
Value |
unc. |
Connectivity |
Reference |
Comment |
Atom 1 |
Atom 2 |
Atom 3 |
Atom 4 |
Cartesians
Atom - Atom Distances
Distances in Å
Calculated geometries
for CHCl
2CHO (dichloroacetaldehyde).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
C-C |
1 |
H-C |
2 |
C-Cl |
2 |
C=O |
1 |
Connectivity
Atom 1 |
Atom 2 |
C1 |
C2 |
C1 |
H3 |
C1 |
Cl4 |
C1 |
Cl5 |
C2 |
O6 |
C2 |
H7 |
Dipole, Quadrupole and Polarizability
Electric dipole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Dipole (Debye) |
Reference |
comment |
Point Group |
Components |
x |
y |
z |
total |
dipole |
quadrupole |
1 |
1 |
1A |
C1 |
True |
|
|
|
|
|
|
C1 |
3 |
5 |
1 |
2 |
1A |
C1 |
False |
|
|
|
|
|
|
|
|
|
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for
CHCl
2CHO (dichloroacetaldehyde).
Electric quadrupole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Quadrupole (D Å) |
Reference |
comment |
Point Group |
Components |
xx |
yy |
zz |
dipole |
quadrupole |
1 |
1 |
1A |
C1 |
True |
|
|
|
|
|
C1 |
3 |
5 |
1 |
2 |
1A |
C1 |
False |
|
|
|
|
|
|
|
|
Calculated electric quadrupole moments for
CHCl
2CHO (dichloroacetaldehyde).