Vibrational Frequencies calculated at HF/LANL2DZ
| 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 |
2423 |
2181 |
57.00 |
178.40 |
0.11 |
0.19 |
| 2 |
A1 |
1048 |
943 |
177.42 |
25.40 |
0.70 |
0.83 |
| 3 |
A1 |
822 |
740 |
82.46 |
5.21 |
0.15 |
0.26 |
| 4 |
A1 |
299 |
269 |
36.38 |
1.31 |
0.74 |
0.85 |
| 5 |
A2 |
764 |
688 |
0.00 |
22.92 |
0.75 |
0.86 |
| 6 |
B1 |
2443 |
2199 |
108.49 |
43.45 |
0.75 |
0.86 |
| 7 |
B1 |
738 |
664 |
189.29 |
6.92 |
0.75 |
0.86 |
| 8 |
B2 |
1005 |
905 |
337.53 |
9.41 |
0.75 |
0.86 |
| 9 |
B2 |
883 |
795 |
51.78 |
6.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5213.0 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 4691.2 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 HF/LANL2DZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
1.564 |
|
|
|
| 2 |
F |
-0.624 |
|
|
|
| 3 |
F |
-0.624 |
|
|
|
| 4 |
H |
-0.157 |
|
|
|
| 5 |
H |
-0.157 |
|
|
|
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 |
3.364 |
3.364 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.692 |
0.000 |
0.000 |
| y |
0.000 |
-29.059 |
0.000 |
| z |
0.000 |
0.000 |
-22.503 |
|
| Traceless |
| | x | y | z |
| x |
4.089 |
0.000 |
0.000 |
| y |
0.000 |
-6.962 |
0.000 |
| z |
0.000 |
0.000 |
2.873 |
|
| Polar |
| 3z2-r2 | 5.745 |
| x2-y2 | 7.367 |
| 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 |
2.543 |
0.000 |
0.000 |
| y |
0.000 |
2.229 |
0.000 |
| z |
0.000 |
0.000 |
2.287 |
<r2> (average value of r
2) Å
2
| <r2> |
58.566 |
| (<r2>)1/2 |
7.653 |