Vibrational Frequencies calculated at B1B95/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 |
A' |
1012 |
973 |
84.63 |
|
|
|
2 |
A' |
382 |
368 |
50.41 |
|
|
|
3 |
A' |
260 |
250 |
8.47 |
|
|
|
4 |
A' |
142 |
137 |
0.71 |
|
|
|
5 |
A" |
352 |
339 |
116.36 |
|
|
|
6 |
A" |
226 |
217 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1187.7 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1141.6 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 B1B95/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.829 |
|
|
|
2 |
O |
-0.421 |
|
|
|
3 |
Cl |
-0.204 |
|
|
|
4 |
Cl |
-0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.125 |
0.984 |
0.000 |
2.342 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.689 |
3.066 |
0.000 |
y |
3.066 |
-48.156 |
0.000 |
z |
0.000 |
0.000 |
-49.133 |
|
Traceless |
| x | y | z |
x |
-1.044 |
3.066 |
0.000 |
y |
3.066 |
1.255 |
0.000 |
z |
0.000 |
0.000 |
-0.211 |
|
Polar |
3z2-r2 | -0.422 |
x2-y2 | -1.533 |
xy | 3.066 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.533 |
-1.179 |
0.000 |
y |
-1.179 |
7.222 |
0.000 |
z |
0.000 |
0.000 |
9.342 |
<r2> (average value of r
2) Å
2
<r2> |
192.286 |
(<r2>)1/2 |
13.867 |