Vibrational Frequencies calculated at PBE1PBE/6-311G*
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 |
3115 |
2986 |
22.48 |
142.51 |
0.13 |
0.23 |
2 |
A1 |
1478 |
1417 |
4.15 |
5.79 |
0.48 |
0.65 |
3 |
A1 |
912 |
874 |
4.33 |
31.66 |
0.27 |
0.42 |
4 |
B1 |
968 |
928 |
67.49 |
0.41 |
0.75 |
0.86 |
5 |
B2 |
3219 |
3085 |
3.23 |
101.09 |
0.75 |
0.86 |
6 |
B2 |
941 |
902 |
10.95 |
4.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5316.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5095.5 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.533 |
|
|
|
2 |
Se |
0.015 |
|
|
|
3 |
H |
0.259 |
|
|
|
4 |
H |
0.259 |
|
|
|
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 |
-1.573 |
1.573 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.029 |
0.000 |
0.000 |
y |
0.000 |
-26.052 |
0.000 |
z |
0.000 |
0.000 |
-20.916 |
|
Traceless |
| x | y | z |
x |
-1.545 |
0.000 |
0.000 |
y |
0.000 |
-3.079 |
0.000 |
z |
0.000 |
0.000 |
4.625 |
|
Polar |
3z2-r2 | 9.249 |
x2-y2 | 1.023 |
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 |
2.847 |
0.000 |
0.000 |
y |
0.000 |
3.589 |
0.000 |
z |
0.000 |
0.000 |
7.216 |
<r2> (average value of r
2) Å
2
<r2> |
40.268 |
(<r2>)1/2 |
6.346 |