Vibrational Frequencies calculated at TPSSh/6-311G**
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 |
1036 |
1036 |
51.86 |
10.14 |
0.00 |
0.00 |
2 |
A1 |
633 |
633 |
2.63 |
4.95 |
0.24 |
0.39 |
3 |
E |
865 |
865 |
244.84 |
4.88 |
0.75 |
0.86 |
3 |
E |
865 |
865 |
244.86 |
4.88 |
0.75 |
0.86 |
4 |
E |
474 |
474 |
1.55 |
2.62 |
0.75 |
0.86 |
4 |
E |
474 |
474 |
1.55 |
2.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2173.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2173.0 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 TPSSh/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.461 |
|
|
|
2 |
F |
-0.154 |
|
|
|
3 |
F |
-0.154 |
|
|
|
4 |
F |
-0.154 |
|
|
|
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 |
0.206 |
0.206 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.262 |
0.000 |
0.000 |
y |
0.000 |
2.262 |
0.000 |
z |
0.000 |
0.000 |
1.209 |
<r2> (average value of r
2) Å
2
<r2> |
56.358 |
(<r2>)1/2 |
7.507 |