Vibrational Frequencies calculated at HF/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 |
2576 |
2340 |
13.42 |
213.82 |
0.15 |
0.26 |
2 |
A1 |
1166 |
1059 |
7.71 |
32.36 |
0.73 |
0.84 |
3 |
B2 |
2583 |
2347 |
19.33 |
150.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3161.9 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 2872.6 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.100 |
|
|
|
2 |
H |
0.050 |
|
|
|
3 |
H |
0.050 |
|
|
|
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 |
-0.958 |
0.958 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.628 |
0.000 |
0.000 |
y |
0.000 |
-17.473 |
0.000 |
z |
0.000 |
0.000 |
-18.925 |
|
Traceless |
| x | y | z |
x |
-4.429 |
0.000 |
0.000 |
y |
0.000 |
3.303 |
0.000 |
z |
0.000 |
0.000 |
1.125 |
|
Polar |
3z2-r2 | 2.251 |
x2-y2 | -5.154 |
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 |
2.477 |
0.000 |
0.000 |
y |
0.000 |
3.639 |
0.000 |
z |
0.000 |
0.000 |
3.348 |
<r2> (average value of r
2) Å
2
<r2> |
16.404 |
(<r2>)1/2 |
4.050 |