Vibrational Frequencies calculated at HSEh1PBE/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 |
2740 |
2606 |
81.71 |
|
|
|
2 |
A1 |
748 |
712 |
35.52 |
|
|
|
3 |
A1 |
298 |
284 |
1.15 |
|
|
|
4 |
B1 |
784 |
746 |
15.74 |
|
|
|
5 |
B2 |
1118 |
1064 |
239.04 |
|
|
|
6 |
B2 |
920 |
875 |
202.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3304.3 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3142.4 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 HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.053 |
|
|
|
2 |
H |
0.069 |
|
|
|
3 |
Cl |
-0.061 |
|
|
|
4 |
Cl |
-0.061 |
|
|
|
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 |
0.577 |
0.577 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.418 |
0.000 |
0.000 |
y |
0.000 |
-32.310 |
0.000 |
z |
0.000 |
0.000 |
-30.967 |
|
Traceless |
| x | y | z |
x |
1.220 |
0.000 |
0.000 |
y |
0.000 |
-1.618 |
0.000 |
z |
0.000 |
0.000 |
0.397 |
|
Polar |
3z2-r2 | 0.795 |
x2-y2 | 1.892 |
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 |
2.526 |
0.000 |
0.000 |
y |
0.000 |
6.952 |
0.000 |
z |
0.000 |
0.000 |
4.122 |
<r2> (average value of r
2) Å
2
<r2> |
104.382 |
(<r2>)1/2 |
10.217 |