Vibrational Frequencies calculated at TPSSh/TZVP
| 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 |
3091 |
2978 |
20.01 |
161.98 |
0.13 |
0.24 |
| 2 |
A1 |
1477 |
1423 |
5.30 |
5.78 |
0.60 |
0.75 |
| 3 |
A1 |
886 |
854 |
4.12 |
30.85 |
0.28 |
0.44 |
| 4 |
B1 |
973 |
937 |
59.49 |
0.52 |
0.75 |
0.86 |
| 5 |
B2 |
3189 |
3074 |
3.15 |
113.89 |
0.75 |
0.86 |
| 6 |
B2 |
934 |
900 |
7.59 |
2.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5274.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5083.0 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.292 |
|
|
|
| 2 |
Se |
-0.015 |
|
|
|
| 3 |
H |
0.154 |
|
|
|
| 4 |
H |
0.154 |
|
|
|
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 |
-1.577 |
1.577 |
| 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 |
3.048 |
0.000 |
0.000 |
| y |
0.000 |
3.588 |
0.000 |
| z |
0.000 |
0.000 |
7.725 |
<r2> (average value of r
2) Å
2
| <r2> |
40.467 |
| (<r2>)1/2 |
6.361 |