Vibrational Frequencies calculated at TPSSh/3-21G
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 |
587 |
568 |
7.98 |
10.36 |
0.24 |
0.38 |
2 |
A1 |
511 |
495 |
0.02 |
17.94 |
0.39 |
0.56 |
3 |
A1 |
184 |
178 |
19.57 |
0.36 |
0.31 |
0.47 |
4 |
B1 |
176 |
170 |
16.89 |
0.01 |
0.75 |
0.86 |
5 |
B2 |
567 |
550 |
76.81 |
1.12 |
0.75 |
0.86 |
6 |
B2 |
253 |
245 |
5.45 |
3.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1138.6 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 1103.1 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
I |
1.225 |
|
|
|
2 |
F |
-0.365 |
|
|
|
3 |
F |
-0.430 |
|
|
|
4 |
F |
-0.430 |
|
|
|
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 |
2.878 |
2.878 |
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 |
1.292 |
0.000 |
0.000 |
y |
0.000 |
5.833 |
0.000 |
z |
0.000 |
0.000 |
3.343 |
<r2> (average value of r
2) Å
2
<r2> |
127.123 |
(<r2>)1/2 |
11.275 |