Vibrational Frequencies calculated at TPSSh/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3189 |
3069 |
8.83 |
102.89 |
0.28 |
0.43 |
2 |
A |
1300 |
1252 |
47.61 |
4.09 |
0.74 |
0.85 |
3 |
A |
1147 |
1104 |
227.03 |
3.38 |
0.46 |
0.63 |
4 |
A |
858 |
826 |
60.19 |
3.76 |
0.39 |
0.57 |
5 |
A |
747 |
719 |
45.98 |
11.29 |
0.16 |
0.27 |
6 |
A |
397 |
382 |
1.28 |
3.00 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 3818.9 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3675.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.075 |
|
|
|
2 |
H |
0.190 |
|
|
|
3 |
F |
-0.192 |
|
|
|
4 |
Cl |
0.077 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.054 |
1.247 |
0.475 |
1.335 |
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 |
4.856 |
0.493 |
-0.136 |
y |
0.493 |
3.269 |
-0.009 |
z |
-0.136 |
-0.009 |
2.583 |
<r2> (average value of r
2) Å
2
<r2> |
62.214 |
(<r2>)1/2 |
7.888 |