Vibrational Frequencies calculated at TPSSh/6-31G
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 |
930 |
894 |
50.71 |
12.23 |
0.00 |
0.01 |
2 |
A1 |
538 |
518 |
3.68 |
5.40 |
0.29 |
0.44 |
3 |
E |
811 |
781 |
174.80 |
5.79 |
0.75 |
0.86 |
3 |
E |
811 |
781 |
174.82 |
5.79 |
0.75 |
0.86 |
4 |
E |
396 |
381 |
0.01 |
3.09 |
0.75 |
0.86 |
4 |
E |
396 |
381 |
0.01 |
3.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1940.9 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1867.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.533 |
|
|
|
2 |
F |
-0.178 |
|
|
|
3 |
F |
-0.178 |
|
|
|
4 |
F |
-0.178 |
|
|
|
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 |
0.344 |
0.344 |
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 |
2.420 |
0.000 |
0.000 |
y |
0.000 |
2.420 |
0.000 |
z |
0.000 |
0.000 |
1.080 |
<r2> (average value of r
2) Å
2
<r2> |
60.835 |
(<r2>)1/2 |
7.800 |