Vibrational Frequencies calculated at B2PLYP/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' |
2435 |
2435 |
222.27 |
76.23 |
0.35 |
0.51 |
| 2 |
A' |
1090 |
1090 |
80.50 |
9.93 |
0.73 |
0.85 |
| 3 |
A' |
940 |
940 |
25.61 |
6.25 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2232.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2232.3 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 B2PLYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.449 |
|
|
|
| 2 |
F |
-0.222 |
|
|
|
| 3 |
H |
-0.227 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.252 |
-0.178 |
0.000 |
0.308 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.339 |
0.184 |
-0.002 |
| y |
0.184 |
-17.117 |
0.006 |
| z |
-0.002 |
0.006 |
-13.030 |
|
| Traceless |
| | x | y | z |
| x |
-2.266 |
0.184 |
-0.002 |
| y |
0.184 |
-1.932 |
0.006 |
| z |
-0.002 |
0.006 |
4.198 |
|
| Polar |
| 3z2-r2 | 8.396 |
| x2-y2 | -0.223 |
| xy | 0.184 |
| xz | -0.002 |
| yz | 0.006 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.578 |
0.307 |
-0.001 |
| y |
0.307 |
1.861 |
0.001 |
| z |
-0.001 |
0.001 |
1.461 |
<r2> (average value of r
2) Å
2
| <r2> |
27.113 |
| (<r2>)1/2 |
5.207 |