Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1963 |
1898 |
393.47 |
229.39 |
0.44 |
0.61 |
| 2 |
A' |
863 |
835 |
67.11 |
17.57 |
0.57 |
0.72 |
| 3 |
A' |
811 |
784 |
127.77 |
7.31 |
0.72 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 1818.4 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 1758.4 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/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.458 |
|
|
|
| 2 |
F |
-0.357 |
|
|
|
| 3 |
H |
-0.101 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.185 |
-1.065 |
0.000 |
1.081 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.870 |
0.735 |
0.000 |
| y |
0.735 |
-20.382 |
0.000 |
| z |
0.000 |
0.000 |
-16.215 |
|
| Traceless |
| | x | y | z |
| x |
-2.571 |
0.735 |
0.000 |
| y |
0.735 |
-1.840 |
0.000 |
| z |
0.000 |
0.000 |
4.411 |
|
| Polar |
| 3z2-r2 | 8.823 |
| x2-y2 | -0.488 |
| xy | 0.735 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.344 |
0.111 |
0.000 |
| y |
0.111 |
4.333 |
0.000 |
| z |
0.000 |
0.000 |
4.241 |
<r2> (average value of r
2) Å
2
| <r2> |
29.309 |
| (<r2>)1/2 |
5.414 |