Vibrational Frequencies calculated at B3LYP/CEP-31G
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 |
1134 |
1098 |
0.00 |
|
|
|
2 |
A1 |
376 |
364 |
0.00 |
|
|
|
3 |
A1 |
166 |
160 |
0.00 |
|
|
|
4 |
B1 |
23 |
22 |
0.00 |
|
|
|
5 |
B2 |
668 |
647 |
169.61 |
|
|
|
6 |
B2 |
277 |
268 |
6.66 |
|
|
|
7 |
E |
853 |
826 |
305.75 |
|
|
|
7 |
E |
853 |
826 |
305.75 |
|
|
|
8 |
E |
465 |
450 |
9.25 |
|
|
|
8 |
E |
465 |
450 |
9.25 |
|
|
|
9 |
E |
99 |
96 |
2.59 |
|
|
|
9 |
E |
99 |
96 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2738.1 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 2651.6 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.004 |
|
|
|
2 |
B |
-0.004 |
|
|
|
3 |
Cl |
0.002 |
|
|
|
4 |
Cl |
0.002 |
|
|
|
5 |
Cl |
0.002 |
|
|
|
6 |
Cl |
0.002 |
|
|
|
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 |
-61.011 |
0.000 |
0.000 |
y |
0.000 |
-61.011 |
0.000 |
z |
0.000 |
0.000 |
-65.004 |
|
Traceless |
| x | y | z |
x |
1.997 |
0.000 |
0.000 |
y |
0.000 |
1.997 |
0.000 |
z |
0.000 |
0.000 |
-3.993 |
|
Polar |
3z2-r2 | -7.987 |
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 |
8.858 |
0.000 |
0.000 |
y |
0.000 |
8.858 |
0.000 |
z |
0.000 |
0.000 |
8.861 |
<r2> (average value of r
2) Å
2
<r2> |
200.774 |
(<r2>)1/2 |
14.169 |