Vibrational Frequencies calculated at BLYP/cc-pV(T+d)Z
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 |
385 |
383 |
7.43 |
20.77 |
0.12 |
0.21 |
2 |
A1 |
143 |
143 |
0.50 |
7.80 |
0.60 |
0.75 |
3 |
B2 |
360 |
359 |
55.42 |
6.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 444.3 cm
-1
Scaled (by 0.9958) Zero Point Vibrational Energy (zpe) 442.4 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 BLYP/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.305 |
|
|
|
2 |
Cl |
-0.153 |
|
|
|
3 |
Cl |
-0.153 |
|
|
|
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 |
1.108 |
1.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.011 |
0.000 |
0.000 |
y |
0.000 |
-42.798 |
0.000 |
z |
0.000 |
0.000 |
-40.846 |
|
Traceless |
| x | y | z |
x |
-3.189 |
0.000 |
0.000 |
y |
0.000 |
0.130 |
0.000 |
z |
0.000 |
0.000 |
3.058 |
|
Polar |
3z2-r2 | 6.117 |
x2-y2 | -2.213 |
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 |
4.655 |
0.000 |
0.000 |
y |
0.000 |
10.884 |
0.000 |
z |
0.000 |
0.000 |
7.002 |
<r2> (average value of r
2) Å
2
<r2> |
160.614 |
(<r2>)1/2 |
12.673 |