Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2114 |
2040 |
607.45 |
17.57 |
0.65 |
0.79 |
2 |
Σ |
709 |
685 |
2.56 |
15.19 |
0.14 |
0.25 |
3 |
Π |
502 |
484 |
0.79 |
0.24 |
0.75 |
0.86 |
3 |
Π |
502 |
484 |
0.79 |
0.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1913.3 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1846.3 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 TPSSh/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.239 |
|
|
|
2 |
O |
-0.169 |
|
|
|
3 |
Se |
-0.069 |
|
|
|
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 |
0.650 |
0.650 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.868 |
0.000 |
0.000 |
y |
0.000 |
3.868 |
0.000 |
z |
0.000 |
0.000 |
7.978 |
<r2> (average value of r
2) Å
2
<r2> |
77.430 |
(<r2>)1/2 |
8.799 |