Vibrational Frequencies calculated at TPSSh/cc-pCVTZ
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 |
2200 |
2200 |
6.44 |
|
|
|
2 |
A1 |
782 |
782 |
64.93 |
|
|
|
3 |
E |
2236 |
2236 |
116.29 |
|
|
|
3 |
E |
2236 |
2236 |
116.29 |
|
|
|
4 |
E |
938 |
938 |
58.04 |
|
|
|
4 |
E |
938 |
938 |
58.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4664.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4664.5 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 TPSSh/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.088 |
|
|
|
2 |
H |
-0.029 |
|
|
|
3 |
H |
-0.029 |
|
|
|
4 |
H |
-0.029 |
|
|
|
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 |
0.043 |
0.043 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.708 |
0.000 |
0.000 |
y |
0.000 |
4.706 |
0.000 |
z |
0.000 |
0.000 |
4.000 |
<r2> (average value of r
2) Å
2
<r2> |
16.410 |
(<r2>)1/2 |
4.051 |