Vibrational Frequencies calculated at B2PLYP=FULLultrafine/daug-cc-pVDZ
| 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 |
803 |
803 |
135.21 |
6.20 |
0.36 |
0.53 |
| 2 |
A1 |
309 |
309 |
15.31 |
0.81 |
0.18 |
0.30 |
| 3 |
B2 |
807 |
807 |
180.24 |
6.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 959.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 959.5 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 B2PLYP=FULLultrafine/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.995 |
|
|
|
| 2 |
F |
-0.498 |
|
|
|
| 3 |
F |
-0.498 |
|
|
|
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 |
1.642 |
1.642 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.172 |
0.000 |
0.000 |
| y |
0.000 |
-25.822 |
0.000 |
| z |
0.000 |
0.000 |
-23.664 |
|
| Traceless |
| | x | y | z |
| x |
4.571 |
0.000 |
0.000 |
| y |
0.000 |
-3.904 |
0.000 |
| z |
0.000 |
0.000 |
-0.667 |
|
| Polar |
| 3z2-r2 | -1.334 |
| x2-y2 | 5.649 |
| 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 |
4.274 |
0.000 |
0.000 |
| y |
0.000 |
4.612 |
0.000 |
| z |
0.000 |
0.000 |
4.216 |
<r2> (average value of r
2) Å
2
| <r2> |
52.128 |
| (<r2>)1/2 |
7.220 |