Vibrational Frequencies calculated at BLYP/6-31G*
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 |
2681 |
2659 |
79.51 |
|
|
|
2 |
A1 |
708 |
702 |
30.19 |
|
|
|
3 |
A1 |
287 |
284 |
0.87 |
|
|
|
4 |
B1 |
762 |
756 |
12.64 |
|
|
|
5 |
B2 |
1083 |
1074 |
187.61 |
|
|
|
6 |
B2 |
867 |
860 |
224.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3193.2 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 3167.3 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.058 |
|
|
|
2 |
H |
0.048 |
|
|
|
3 |
Cl |
-0.053 |
|
|
|
4 |
Cl |
-0.053 |
|
|
|
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 |
0.502 |
0.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.425 |
0.000 |
0.000 |
y |
0.000 |
-32.160 |
0.000 |
z |
0.000 |
0.000 |
-31.068 |
|
Traceless |
| x | y | z |
x |
1.189 |
0.000 |
0.000 |
y |
0.000 |
-1.413 |
0.000 |
z |
0.000 |
0.000 |
0.225 |
|
Polar |
3z2-r2 | 0.450 |
x2-y2 | 1.735 |
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 |
2.565 |
0.000 |
0.000 |
y |
0.000 |
7.350 |
0.000 |
z |
0.000 |
0.000 |
4.194 |
<r2> (average value of r
2) Å
2
<r2> |
106.683 |
(<r2>)1/2 |
10.329 |