Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVTZ
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 |
3124 |
2984 |
17.28 |
148.15 |
0.11 |
0.20 |
2 |
A1 |
1471 |
1405 |
3.33 |
6.66 |
0.57 |
0.72 |
3 |
A1 |
887 |
847 |
2.51 |
28.19 |
0.22 |
0.35 |
4 |
B1 |
973 |
930 |
52.35 |
0.43 |
0.75 |
0.86 |
5 |
B2 |
3217 |
3074 |
1.09 |
94.97 |
0.75 |
0.86 |
6 |
B2 |
936 |
894 |
5.48 |
2.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5303.7 cm
-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 5067.2 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 B2PLYP=FULLultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.295 |
|
|
|
2 |
Se |
-0.014 |
|
|
|
3 |
H |
0.155 |
|
|
|
4 |
H |
0.155 |
|
|
|
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 |
-1.526 |
1.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.079 |
0.000 |
0.000 |
y |
0.000 |
-26.235 |
0.000 |
z |
0.000 |
0.000 |
-21.462 |
|
Traceless |
| x | y | z |
x |
-1.231 |
0.000 |
0.000 |
y |
0.000 |
-2.964 |
0.000 |
z |
0.000 |
0.000 |
4.195 |
|
Polar |
3z2-r2 | 8.389 |
x2-y2 | 1.155 |
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 |
3.407 |
0.000 |
0.000 |
y |
0.000 |
4.062 |
0.000 |
z |
0.000 |
0.000 |
7.466 |
<r2> (average value of r
2) Å
2
<r2> |
40.558 |
(<r2>)1/2 |
6.368 |