Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
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 |
1686 |
1671 |
12.24 |
24.50 |
0.08 |
0.15 |
2 |
A1 |
740 |
734 |
106.68 |
35.05 |
0.39 |
0.56 |
3 |
B2 |
106 |
106 |
60.10 |
11.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1266.3 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1254.8 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.569 |
|
|
|
2 |
C |
-0.285 |
|
|
|
3 |
C |
-0.285 |
|
|
|
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 |
2.199 |
2.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.232 |
0.000 |
0.000 |
y |
0.000 |
-26.491 |
0.000 |
z |
0.000 |
0.000 |
-26.079 |
|
Traceless |
| x | y | z |
x |
3.053 |
0.000 |
0.000 |
y |
0.000 |
-1.835 |
0.000 |
z |
0.000 |
0.000 |
-1.217 |
|
Polar |
3z2-r2 | -2.435 |
x2-y2 | 3.259 |
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 |
3.865 |
0.000 |
0.000 |
y |
0.000 |
5.668 |
0.000 |
z |
0.000 |
0.000 |
7.100 |
<r2> (average value of r
2) Å
2
<r2> |
42.179 |
(<r2>)1/2 |
6.495 |