Vibrational Frequencies calculated at mPW1PW91/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 |
A' |
2405 |
2113 |
216.67 |
75.46 |
0.35 |
0.52 |
| 2 |
A' |
1074 |
944 |
73.84 |
9.67 |
0.74 |
0.85 |
| 3 |
A' |
933 |
820 |
27.31 |
5.32 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2205.6 cm
-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 1938.5 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 mPW1PW91/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.421 |
|
|
|
| 2 |
F |
-0.214 |
|
|
|
| 3 |
H |
-0.207 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.194 |
-0.166 |
0.000 |
0.255 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.214 |
0.216 |
0.000 |
| y |
0.216 |
-17.073 |
0.000 |
| z |
0.000 |
0.000 |
-13.065 |
|
| Traceless |
| | x | y | z |
| x |
-2.145 |
0.216 |
0.000 |
| y |
0.216 |
-1.933 |
0.000 |
| z |
0.000 |
0.000 |
4.078 |
|
| Polar |
| 3z2-r2 | 8.157 |
| x2-y2 | -0.141 |
| xy | 0.216 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.599 |
0.300 |
0.000 |
| y |
0.300 |
1.814 |
0.000 |
| z |
0.000 |
0.000 |
1.474 |
<r2> (average value of r
2) Å
2
| <r2> |
27.199 |
| (<r2>)1/2 |
5.215 |