Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G*
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 |
2293 |
2176 |
0.00 |
220.81 |
0.00 |
0.00 |
2 |
E |
990 |
940 |
0.00 |
41.76 |
0.75 |
0.86 |
2 |
E |
990 |
940 |
0.00 |
41.76 |
0.75 |
0.86 |
3 |
T2 |
2305 |
2187 |
159.68 |
70.23 |
0.75 |
0.86 |
3 |
T2 |
2305 |
2187 |
159.68 |
70.23 |
0.75 |
0.86 |
3 |
T2 |
2305 |
2187 |
159.68 |
70.23 |
0.75 |
0.86 |
4 |
T2 |
937 |
889 |
157.48 |
10.05 |
0.75 |
0.86 |
4 |
T2 |
937 |
889 |
157.48 |
10.05 |
0.75 |
0.86 |
4 |
T2 |
937 |
889 |
157.48 |
10.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7000.8 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 6641.7 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.303 |
|
|
|
2 |
H |
-0.076 |
|
|
|
3 |
H |
-0.076 |
|
|
|
4 |
H |
-0.076 |
|
|
|
5 |
H |
-0.076 |
|
|
|
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 |
-16.487 |
-0.008 |
0.000 |
y |
-0.008 |
-16.487 |
0.000 |
z |
0.000 |
0.000 |
-16.487 |
|
Traceless |
| x | y | z |
x |
-0.000 |
-0.008 |
0.000 |
y |
-0.008 |
-0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
|
Polar |
3z2-r2 | 0.000 |
x2-y2 | 0.000 |
xy | -0.008 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.254 |
-0.000 |
0.000 |
y |
-0.000 |
3.254 |
0.000 |
z |
0.000 |
0.000 |
3.254 |
<r2> (average value of r
2) Å
2
<r2> |
19.085 |
(<r2>)1/2 |
4.369 |