Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
2102 |
1910 |
440.14 |
234.61 |
0.45 |
0.62 |
2 |
A' |
944 |
858 |
95.10 |
14.45 |
0.49 |
0.66 |
3 |
A' |
884 |
803 |
163.93 |
5.36 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1964.8 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1785.2 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.556 |
|
|
|
2 |
F |
-0.428 |
|
|
|
3 |
H |
-0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.406 |
-0.933 |
0.000 |
1.017 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.953 |
1.131 |
0.000 |
y |
1.131 |
-20.917 |
0.000 |
z |
0.000 |
0.000 |
-15.865 |
|
Traceless |
| x | y | z |
x |
-2.562 |
1.131 |
0.000 |
y |
1.131 |
-2.509 |
0.000 |
z |
0.000 |
0.000 |
5.070 |
|
Polar |
3z2-r2 | 10.140 |
x2-y2 | -0.035 |
xy | 1.131 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.035 |
0.161 |
0.000 |
y |
0.161 |
3.950 |
0.000 |
z |
0.000 |
0.000 |
4.362 |
<r2> (average value of r
2) Å
2
<r2> |
28.735 |
(<r2>)1/2 |
5.361 |