Vibrational Frequencies calculated at HF/daug-cc-pVTZ
| 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 |
2401 |
2172 |
63.85 |
199.18 |
0.05 |
0.10 |
| 2 |
A1 |
1059 |
958 |
144.73 |
3.32 |
0.74 |
0.85 |
| 3 |
A1 |
924 |
835 |
92.49 |
3.72 |
0.10 |
0.19 |
| 4 |
A1 |
341 |
308 |
22.64 |
0.21 |
0.72 |
0.84 |
| 5 |
A2 |
792 |
716 |
0.00 |
4.94 |
0.75 |
0.86 |
| 6 |
B1 |
2400 |
2171 |
166.94 |
25.66 |
0.75 |
0.86 |
| 7 |
B1 |
768 |
694 |
168.04 |
1.58 |
0.75 |
0.86 |
| 8 |
B2 |
1040 |
941 |
344.58 |
0.04 |
0.75 |
0.86 |
| 9 |
B2 |
968 |
875 |
4.02 |
2.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5345.1 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 4835.2 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/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
2.023 |
|
|
|
| 2 |
F |
-0.908 |
|
|
|
| 3 |
F |
-0.908 |
|
|
|
| 4 |
H |
-0.104 |
|
|
|
| 5 |
H |
-0.104 |
|
|
|
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 |
1.649 |
1.649 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-22.829 |
0.000 |
0.000 |
| y |
0.000 |
-26.421 |
0.000 |
| z |
0.000 |
0.000 |
-23.191 |
|
| Traceless |
| | x | y | z |
| x |
1.977 |
0.000 |
0.000 |
| y |
0.000 |
-3.411 |
0.000 |
| z |
0.000 |
0.000 |
1.433 |
|
| Polar |
| 3z2-r2 | 2.867 |
| x2-y2 | 3.592 |
| 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 |
3.619 |
0.000 |
0.000 |
| y |
0.000 |
3.291 |
0.000 |
| z |
0.000 |
0.000 |
3.353 |
<r2> (average value of r
2) Å
2
| <r2> |
56.999 |
| (<r2>)1/2 |
7.550 |