Vibrational Frequencies calculated at BLYP/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 |
A |
2220 |
2214 |
22.03 |
224.05 |
0.09 |
0.17 |
2 |
A |
711 |
709 |
0.67 |
43.35 |
0.46 |
0.63 |
3 |
A |
367 |
366 |
4.47 |
22.90 |
0.75 |
0.86 |
4 |
A |
262 |
262 |
0.00 |
9.03 |
0.26 |
0.41 |
5 |
B |
2221 |
2216 |
31.53 |
157.74 |
0.75 |
0.86 |
6 |
B |
712 |
710 |
15.58 |
14.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3246.7 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 3238.6 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 BLYP/6-311G*
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 |
0.835 |
0.835 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.291 |
1.619 |
0.000 |
y |
1.619 |
-35.923 |
0.000 |
z |
0.000 |
0.000 |
-38.353 |
|
Traceless |
| x | y | z |
x |
-1.153 |
1.619 |
0.000 |
y |
1.619 |
2.399 |
0.000 |
z |
0.000 |
0.000 |
-1.247 |
|
Polar |
3z2-r2 | -2.493 |
x2-y2 | -2.368 |
xy | 1.619 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.448 |
0.506 |
0.000 |
y |
0.506 |
10.278 |
0.000 |
z |
0.000 |
0.000 |
5.414 |
<r2> (average value of r
2) Å
2
<r2> |
129.330 |
(<r2>)1/2 |
11.372 |