Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
2224 |
2167 |
43.37 |
223.99 |
0.12 |
0.21 |
2 |
A1 |
905 |
882 |
138.60 |
22.01 |
0.69 |
0.82 |
3 |
A1 |
724 |
706 |
61.39 |
7.89 |
0.12 |
0.21 |
4 |
A1 |
253 |
246 |
24.74 |
2.08 |
0.74 |
0.85 |
5 |
A2 |
670 |
653 |
0.00 |
23.53 |
0.75 |
0.86 |
6 |
B1 |
2266 |
2208 |
104.70 |
60.10 |
0.75 |
0.86 |
7 |
B1 |
646 |
630 |
118.62 |
11.47 |
0.75 |
0.86 |
8 |
B2 |
900 |
877 |
232.84 |
9.56 |
0.75 |
0.86 |
9 |
B2 |
787 |
767 |
37.13 |
8.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4687.8 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 4568.3 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.103 |
|
|
|
2 |
F |
-0.480 |
|
|
|
3 |
F |
-0.480 |
|
|
|
4 |
H |
-0.071 |
|
|
|
5 |
H |
-0.071 |
|
|
|
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 |
3.192 |
3.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.804 |
0.000 |
0.000 |
y |
0.000 |
-28.934 |
0.000 |
z |
0.000 |
0.000 |
-22.322 |
|
Traceless |
| x | y | z |
x |
3.824 |
0.000 |
0.000 |
y |
0.000 |
-6.871 |
0.000 |
z |
0.000 |
0.000 |
3.047 |
|
Polar |
3z2-r2 | 6.095 |
x2-y2 | 7.130 |
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 |
3.327 |
0.000 |
0.000 |
y |
0.000 |
3.142 |
0.000 |
z |
0.000 |
0.000 |
3.103 |
<r2> (average value of r
2) Å
2
<r2> |
52.667 |
(<r2>)1/2 |
7.257 |