Vibrational Frequencies calculated at BLYP/6-31+G**
| 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 |
2235 |
2223 |
64.38 |
195.45 |
0.10 |
0.18 |
| 2 |
A1 |
959 |
954 |
126.85 |
12.19 |
0.72 |
0.84 |
| 3 |
A1 |
800 |
796 |
76.07 |
8.62 |
0.11 |
0.20 |
| 4 |
A1 |
292 |
290 |
17.13 |
1.13 |
0.75 |
0.86 |
| 5 |
A2 |
701 |
697 |
0.00 |
17.10 |
0.75 |
0.86 |
| 6 |
B1 |
2255 |
2243 |
164.47 |
43.69 |
0.75 |
0.86 |
| 7 |
B1 |
682 |
679 |
112.51 |
5.65 |
0.75 |
0.86 |
| 8 |
B2 |
933 |
928 |
314.19 |
2.49 |
0.75 |
0.86 |
| 9 |
B2 |
848 |
844 |
16.09 |
10.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4852.0 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4826.3 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 BLYP/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.840 |
|
|
|
| 2 |
F |
-0.336 |
|
|
|
| 3 |
F |
-0.336 |
|
|
|
| 4 |
H |
-0.084 |
|
|
|
| 5 |
H |
-0.084 |
|
|
|
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 |
1.878 |
1.878 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.338 |
0.000 |
0.000 |
| y |
0.000 |
-27.299 |
0.000 |
| z |
0.000 |
0.000 |
-23.466 |
|
| Traceless |
| | x | y | z |
| x |
2.044 |
0.000 |
0.000 |
| y |
0.000 |
-3.896 |
0.000 |
| z |
0.000 |
0.000 |
1.852 |
|
| Polar |
| 3z2-r2 | 3.705 |
| x2-y2 | 3.960 |
| 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 |
3.780 |
0.000 |
0.000 |
| y |
0.000 |
3.469 |
0.000 |
| z |
0.000 |
0.000 |
3.538 |
<r2> (average value of r
2) Å
2
| <r2> |
60.607 |
| (<r2>)1/2 |
7.785 |