Vibrational Frequencies calculated at wB97X-D/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 |
Σ |
2144 |
2050 |
826.04 |
24.32 |
0.45 |
0.62 |
2 |
Σ |
669 |
640 |
9.27 |
12.00 |
0.21 |
0.35 |
3 |
Π |
478 |
457 |
2.64 |
0.92 |
0.75 |
0.86 |
3 |
Π |
478 |
457 |
2.64 |
0.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1883.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1801.7 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.191 |
|
|
|
2 |
O |
-0.188 |
|
|
|
3 |
Se |
-0.003 |
|
|
|
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 |
0.629 |
0.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.903 |
0.000 |
0.000 |
y |
0.000 |
-28.903 |
0.000 |
z |
0.000 |
0.000 |
-29.056 |
|
Traceless |
| x | y | z |
x |
0.077 |
0.000 |
0.000 |
y |
0.000 |
0.077 |
0.000 |
z |
0.000 |
0.000 |
-0.153 |
|
Polar |
3z2-r2 | -0.306 |
x2-y2 | 0.000 |
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 |
2.969 |
0.000 |
0.000 |
y |
0.000 |
2.969 |
0.000 |
z |
0.000 |
0.000 |
8.116 |
<r2> (average value of r
2) Å
2
<r2> |
78.149 |
(<r2>)1/2 |
8.840 |