Vibrational Frequencies calculated at B3PW91/cc-pCVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1g |
2194 |
2194 |
0.00 |
|
|
|
2 |
A1g |
903 |
903 |
0.00 |
|
|
|
3 |
A1g |
426 |
426 |
0.00 |
|
|
|
4 |
A1u |
139 |
139 |
0.00 |
|
|
|
5 |
A2u |
2186 |
2186 |
114.36 |
|
|
|
6 |
A2u |
832 |
832 |
453.82 |
|
|
|
7 |
Eg |
2200 |
2200 |
0.00 |
|
|
|
7 |
Eg |
2200 |
2200 |
0.00 |
|
|
|
8 |
Eg |
929 |
929 |
0.00 |
|
|
|
8 |
Eg |
929 |
929 |
0.00 |
|
|
|
9 |
Eg |
626 |
626 |
0.00 |
|
|
|
9 |
Eg |
626 |
626 |
0.00 |
|
|
|
10 |
Eu |
2209 |
2209 |
178.62 |
|
|
|
10 |
Eu |
2209 |
2209 |
178.64 |
|
|
|
11 |
Eu |
943 |
943 |
73.69 |
|
|
|
11 |
Eu |
943 |
943 |
73.70 |
|
|
|
12 |
Eu |
371 |
371 |
16.94 |
|
|
|
12 |
Eu |
371 |
371 |
16.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10617.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10617.0 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 B3PW91/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.102 |
|
|
|
2 |
Si |
0.102 |
|
|
|
3 |
H |
-0.034 |
|
|
|
4 |
H |
-0.034 |
|
|
|
5 |
H |
-0.034 |
|
|
|
6 |
H |
-0.034 |
|
|
|
7 |
H |
-0.034 |
|
|
|
8 |
H |
-0.034 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.115 |
0.000 |
0.000 |
y |
0.000 |
-31.115 |
0.000 |
z |
0.000 |
0.000 |
-32.061 |
|
Traceless |
| x | y | z |
x |
0.473 |
0.000 |
0.000 |
y |
0.000 |
0.473 |
0.000 |
z |
0.000 |
0.000 |
-0.946 |
|
Polar |
3z2-r2 | -1.891 |
x2-y2 | 0.000 |
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 |
7.581 |
0.000 |
0.000 |
y |
0.000 |
7.580 |
-0.000 |
z |
0.000 |
-0.000 |
10.077 |
<r2> (average value of r
2) Å
2
<r2> |
87.442 |
(<r2>)1/2 |
9.351 |