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 |
A1 |
2361 |
2145 |
35.77 |
269.12 |
0.03 |
0.06 |
2 |
A1 |
1069 |
971 |
219.07 |
1.68 |
0.70 |
0.83 |
3 |
A1 |
917 |
833 |
95.39 |
3.00 |
0.33 |
0.50 |
4 |
E |
2350 |
2135 |
174.35 |
46.43 |
0.75 |
0.86 |
4 |
E |
2350 |
2135 |
174.35 |
46.43 |
0.75 |
0.86 |
5 |
E |
1042 |
947 |
111.44 |
6.06 |
0.75 |
0.86 |
5 |
E |
1042 |
947 |
111.44 |
6.06 |
0.75 |
0.86 |
6 |
E |
781 |
710 |
70.42 |
5.06 |
0.75 |
0.86 |
6 |
E |
781 |
710 |
70.42 |
5.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6346.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 5766.6 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 |
0.816 |
|
|
|
2 |
F |
-0.503 |
|
|
|
3 |
H |
-0.105 |
|
|
|
4 |
H |
-0.105 |
|
|
|
5 |
H |
-0.105 |
|
|
|
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 |
1.363 |
1.363 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.791 |
0.000 |
0.000 |
y |
0.000 |
-19.791 |
0.000 |
z |
0.000 |
0.000 |
-21.163 |
|
Traceless |
| x | y | z |
x |
0.686 |
0.000 |
0.000 |
y |
0.000 |
0.686 |
0.000 |
z |
0.000 |
0.000 |
-1.372 |
|
Polar |
3z2-r2 | -2.743 |
x2-y2 | 0.000 |
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 |
3.842 |
0.000 |
0.000 |
y |
0.000 |
3.842 |
0.000 |
z |
0.000 |
0.000 |
3.417 |
<r2> (average value of r
2) Å
2
<r2> |
35.310 |
(<r2>)1/2 |
5.942 |