Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3064 |
3022 |
17.01 |
162.90 |
0.12 |
0.21 |
2 |
A1 |
1454 |
1434 |
5.28 |
13.44 |
0.39 |
0.56 |
3 |
A1 |
851 |
839 |
4.07 |
20.33 |
0.37 |
0.54 |
4 |
B1 |
961 |
948 |
90.95 |
0.41 |
0.75 |
0.86 |
5 |
B2 |
3171 |
3128 |
9.68 |
113.02 |
0.75 |
0.86 |
6 |
B2 |
919 |
906 |
14.19 |
12.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5210.5 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 5138.6 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.575 |
|
|
|
2 |
Se |
0.158 |
|
|
|
3 |
H |
0.209 |
|
|
|
4 |
H |
0.209 |
|
|
|
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 |
-1.590 |
1.590 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.701 |
0.000 |
0.000 |
y |
0.000 |
-25.853 |
0.000 |
z |
0.000 |
0.000 |
-21.464 |
|
Traceless |
| x | y | z |
x |
-1.042 |
0.000 |
0.000 |
y |
0.000 |
-2.770 |
0.000 |
z |
0.000 |
0.000 |
3.812 |
|
Polar |
3z2-r2 | 7.625 |
x2-y2 | 1.152 |
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 |
1.833 |
0.000 |
0.000 |
y |
0.000 |
2.560 |
0.000 |
z |
0.000 |
0.000 |
6.871 |
<r2> (average value of r
2) Å
2
<r2> |
41.154 |
(<r2>)1/2 |
6.415 |