Vibrational Frequencies calculated at B3LYP/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 |
2609 |
2328 |
20.00 |
68.97 |
0.04 |
0.07 |
2 |
A1 |
1127 |
1006 |
215.97 |
9.16 |
0.70 |
0.82 |
3 |
A1 |
881 |
787 |
3.02 |
3.55 |
0.41 |
0.58 |
4 |
E |
2657 |
2371 |
43.09 |
37.61 |
0.75 |
0.86 |
4 |
E |
2657 |
2371 |
43.10 |
37.61 |
0.75 |
0.86 |
5 |
E |
1108 |
989 |
71.24 |
21.21 |
0.75 |
0.86 |
5 |
E |
1108 |
989 |
71.25 |
21.21 |
0.75 |
0.86 |
6 |
E |
765 |
683 |
70.33 |
6.33 |
0.75 |
0.86 |
6 |
E |
765 |
683 |
70.33 |
6.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6839.3 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 6103.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.655 |
|
|
|
2 |
F |
-0.237 |
|
|
|
3 |
H |
-0.139 |
|
|
|
4 |
H |
-0.139 |
|
|
|
5 |
H |
-0.139 |
|
|
|
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 |
0.558 |
0.558 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.572 |
0.000 |
0.000 |
y |
0.000 |
-17.572 |
0.000 |
z |
0.000 |
0.000 |
-18.672 |
|
Traceless |
| x | y | z |
x |
0.550 |
0.000 |
0.000 |
y |
0.000 |
0.550 |
0.000 |
z |
0.000 |
0.000 |
-1.100 |
|
Polar |
3z2-r2 | -2.201 |
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 |
1.447 |
0.000 |
0.000 |
y |
0.000 |
1.447 |
0.000 |
z |
0.000 |
0.000 |
1.692 |
<r2> (average value of r
2) Å
2
<r2> |
35.106 |
(<r2>)1/2 |
5.925 |