Vibrational Frequencies calculated at wB97X-D/SDD
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 |
3157 |
3157 |
19.53 |
153.87 |
0.13 |
0.22 |
2 |
A1 |
1501 |
1501 |
0.40 |
2.77 |
0.68 |
0.81 |
3 |
A1 |
862 |
862 |
5.82 |
36.19 |
0.33 |
0.49 |
4 |
B1 |
1013 |
1013 |
104.51 |
4.79 |
0.75 |
0.86 |
5 |
B2 |
3275 |
3275 |
12.81 |
86.75 |
0.75 |
0.86 |
6 |
B2 |
969 |
969 |
15.54 |
4.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5388.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5388.5 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 wB97X-D/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.641 |
|
|
|
2 |
Se |
0.125 |
|
|
|
3 |
H |
0.258 |
|
|
|
4 |
H |
0.258 |
|
|
|
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 |
-1.681 |
1.681 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.431 |
0.000 |
0.000 |
y |
0.000 |
-22.403 |
0.000 |
z |
0.000 |
0.000 |
-17.188 |
|
Traceless |
| x | y | z |
x |
-1.636 |
0.000 |
0.000 |
y |
0.000 |
-3.093 |
0.000 |
z |
0.000 |
0.000 |
4.729 |
|
Polar |
3z2-r2 | 9.458 |
x2-y2 | 0.972 |
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 |
1.454 |
0.000 |
0.000 |
y |
0.000 |
1.859 |
0.000 |
z |
0.000 |
0.000 |
7.539 |
<r2> (average value of r
2) Å
2
<r2> |
34.951 |
(<r2>)1/2 |
5.912 |