Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
2359 |
2266 |
23.38 |
187.21 |
0.09 |
0.17 |
2 |
A |
770 |
740 |
0.03 |
37.35 |
0.50 |
0.67 |
3 |
A |
386 |
371 |
5.07 |
15.98 |
0.75 |
0.86 |
4 |
A |
298 |
286 |
0.00 |
9.17 |
0.26 |
0.41 |
5 |
B |
2361 |
2267 |
32.16 |
144.34 |
0.75 |
0.86 |
6 |
B |
777 |
746 |
14.93 |
14.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3475.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 3337.9 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.132 |
|
|
|
2 |
Se |
-0.132 |
|
|
|
3 |
H |
0.132 |
|
|
|
4 |
H |
0.132 |
|
|
|
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 |
0.912 |
0.912 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
124.393 |
(<r2>)1/2 |
11.153 |