Vibrational Frequencies calculated at PBEPBE/STO-3G
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 |
1752 |
1600 |
48.02 |
10.48 |
0.16 |
0.28 |
2 |
A1 |
878 |
802 |
83.90 |
17.29 |
0.22 |
0.37 |
3 |
B2 |
178 |
162 |
92.11 |
6.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1403.8 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 1282.5 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.509 |
|
|
|
2 |
C |
-0.254 |
|
|
|
3 |
C |
-0.254 |
|
|
|
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 |
2.229 |
2.229 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.770 |
0.000 |
0.000 |
y |
0.000 |
-22.480 |
0.000 |
z |
0.000 |
0.000 |
-21.695 |
|
Traceless |
| x | y | z |
x |
3.317 |
0.000 |
0.000 |
y |
0.000 |
-2.247 |
0.000 |
z |
0.000 |
0.000 |
-1.070 |
|
Polar |
3z2-r2 | -2.141 |
x2-y2 | 3.710 |
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 |
1.758 |
0.000 |
0.000 |
y |
0.000 |
3.014 |
0.000 |
z |
0.000 |
0.000 |
3.631 |
<r2> (average value of r
2) Å
2
<r2> |
37.751 |
(<r2>)1/2 |
6.144 |