Vibrational Frequencies calculated at B3PW91/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
472 |
456 |
0.00 |
11.85 |
0.04 |
0.07 |
2 |
A2" |
447 |
431 |
5.00 |
0.00 |
0.75 |
0.86 |
3 |
E' |
960 |
926 |
342.74 |
1.01 |
0.75 |
0.86 |
3 |
E' |
960 |
926 |
342.72 |
1.01 |
0.75 |
0.86 |
4 |
E' |
252 |
243 |
0.77 |
1.59 |
0.75 |
0.86 |
4 |
E' |
252 |
243 |
0.77 |
1.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1671.1 cm
-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 1612.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.392 |
|
|
|
2 |
Cl |
-0.131 |
|
|
|
3 |
Cl |
-0.131 |
|
|
|
4 |
Cl |
-0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.247 |
0.000 |
0.000 |
y |
0.000 |
-43.247 |
0.000 |
z |
0.000 |
0.000 |
-42.197 |
|
Traceless |
| x | y | z |
x |
-0.525 |
0.000 |
0.000 |
y |
0.000 |
-0.525 |
0.000 |
z |
0.000 |
0.000 |
1.050 |
|
Polar |
3z2-r2 | 2.099 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.192 |
0.000 |
0.000 |
y |
0.000 |
9.191 |
0.000 |
z |
0.000 |
0.000 |
5.879 |
<r2> (average value of r
2) Å
2
<r2> |
183.106 |
(<r2>)1/2 |
13.532 |