Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
1829 |
1774 |
21.96 |
25.62 |
0.07 |
0.13 |
2 |
A1 |
781 |
758 |
137.12 |
35.03 |
0.31 |
0.48 |
3 |
B2 |
110i |
106i |
78.84 |
9.57 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1250.2 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 1212.7 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.299 |
|
|
|
2 |
C |
-0.149 |
|
|
|
3 |
C |
-0.149 |
|
|
|
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 |
2.352 |
2.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.724 |
0.000 |
0.000 |
y |
0.000 |
-25.963 |
0.000 |
z |
0.000 |
0.000 |
-25.165 |
|
Traceless |
| x | y | z |
x |
2.840 |
0.000 |
0.000 |
y |
0.000 |
-2.018 |
0.000 |
z |
0.000 |
0.000 |
-0.822 |
|
Polar |
3z2-r2 | -1.644 |
x2-y2 | 3.239 |
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 |
4.178 |
0.000 |
0.000 |
y |
0.000 |
5.902 |
0.000 |
z |
0.000 |
0.000 |
6.981 |
<r2> (average value of r
2) Å
2
<r2> |
40.159 |
(<r2>)1/2 |
6.337 |