Vibrational levels (cm-1)
| Mode Number |
Symmetry |
Frequency |
Intensity |
Comment |
Description |
| Fundamental(cm-1) |
Harmonic(cm-1) |
Reference |
(km mol-1) |
unc. |
Reference |
| 1 |
A1' |
471 |
|
1951Scr/Lac:386-387 |
|
|
|
11B |
|
| 2 |
A2" |
460 |
|
|
|
|
|
|
|
| 3 |
E' |
956 |
|
|
|
|
|
|
|
| 4 |
E' |
243 |
|
|
|
|
|
|
|
vibrational zero-point energy: 1664.5 cm
-1 (from fundamental vibrations)
Calculated vibrational frequencies for
BCl
3+ (Boron Trichloride cation).
Geometric Data
Point Group D3h
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 |
| rBCl |
1.742 |
|
1 |
2 |
|
|
1976Hellwege(II/7) |
|
Cartesians
| Atom |
x (Å) |
y (Å) |
z (Å) |
| B1 |
0.0000 |
0.0000 |
0.0000 |
| Cl2 |
0.0000 |
1.7421 |
0.0000 |
| Cl3 |
1.5087 |
-0.8711 |
0.0000 |
| Cl4 |
-1.5087 |
-0.8711 |
0.0000 |
Atom - Atom Distances
Distances in Å
| |
B1 |
Cl2 |
Cl3 |
Cl4 |
| B1 |
|
1.7421 | 1.7421 | 1.7421 |
| Cl2 |
1.7421 |
|
3.0174 | 3.0174 |
| Cl3 |
1.7421 | 3.0174 |
|
3.0174 |
| Cl4 |
1.7421 | 3.0174 | 3.0174 |
|
Calculated geometries
for BCl
3+ (Boron Trichloride cation).
Experimental Bond Angles (degrees) from cartesians
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl2 |
B1 |
Cl3 |
120.000 |
|
Cl2 |
B1 |
Cl4 |
120.000 |
| Cl3 |
B1 |
Cl4 |
120.000 |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Connectivity
| Atom 1 |
Atom 2 |
| B1 |
Cl2 |
| B1 |
Cl3 |
| B1 |
Cl4 |
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 |
1A1' |
D3h |
True |
|
|
|
0.000 |
NSRDS-NBS10 |
|
D3h |
0 |
1 |
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
BCl
3+ (Boron Trichloride cation).
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 |
1A1' |
D3h |
True |
|
|
|
|
|
D3h |
0 |
1 |
Calculated electric quadrupole moments for
BCl
3+ (Boron Trichloride cation).
Electric dipole polarizability (Å3)
Calculated electric dipole polarizability for
BCl
3+ (Boron Trichloride cation).