Vibrational Frequencies calculated at wB97X-D/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 |
2289 |
2289 |
52.65 |
189.04 |
0.03 |
0.06 |
2 |
A1 |
1071 |
1071 |
236.60 |
23.52 |
0.62 |
0.77 |
3 |
A1 |
884 |
884 |
14.04 |
6.85 |
0.39 |
0.56 |
4 |
E |
2288 |
2288 |
189.20 |
58.37 |
0.75 |
0.86 |
4 |
E |
2288 |
2288 |
189.17 |
58.41 |
0.75 |
0.86 |
5 |
E |
909 |
909 |
87.10 |
40.66 |
0.75 |
0.86 |
5 |
E |
909 |
909 |
87.11 |
40.66 |
0.75 |
0.86 |
6 |
E |
764 |
764 |
88.83 |
11.32 |
0.75 |
0.86 |
6 |
E |
764 |
764 |
88.83 |
11.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6083.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6083.3 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 wB97X-D/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.884 |
|
|
|
2 |
F |
-0.401 |
|
|
|
3 |
H |
-0.161 |
|
|
|
4 |
H |
-0.161 |
|
|
|
5 |
H |
-0.161 |
|
|
|
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 |
1.526 |
1.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.041 |
0.000 |
0.000 |
y |
0.000 |
-20.041 |
0.000 |
z |
0.000 |
0.000 |
-21.600 |
|
Traceless |
| x | y | z |
x |
0.779 |
0.000 |
0.000 |
y |
0.000 |
0.779 |
0.000 |
z |
0.000 |
0.000 |
-1.558 |
|
Polar |
3z2-r2 | -3.117 |
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 |
2.949 |
0.000 |
0.000 |
y |
0.000 |
2.950 |
0.000 |
z |
0.000 |
0.000 |
2.675 |
<r2> (average value of r
2) Å
2
<r2> |
37.330 |
(<r2>)1/2 |
6.110 |