Vibrational Frequencies calculated at TPSSh/STO-3G
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 |
1270 |
1270 |
135.77 |
1.60 |
0.59 |
0.74 |
2 |
A |
774 |
774 |
221.21 |
4.13 |
0.41 |
0.58 |
3 |
A |
732 |
732 |
246.52 |
6.66 |
0.71 |
0.83 |
4 |
A |
439 |
439 |
9.16 |
8.27 |
0.02 |
0.04 |
5 |
A |
331 |
331 |
0.89 |
3.83 |
0.74 |
0.85 |
6 |
A |
286 |
286 |
1.43 |
4.25 |
0.73 |
0.85 |
7 |
A |
233 |
233 |
0.89 |
7.90 |
0.26 |
0.41 |
8 |
A |
167 |
167 |
0.74 |
4.53 |
0.67 |
0.80 |
9 |
A |
136 |
136 |
0.13 |
4.45 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 2184.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2184.1 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.034 |
|
|
|
2 |
F |
-0.003 |
|
|
|
3 |
Cl |
-0.155 |
|
|
|
4 |
Br |
0.057 |
|
|
|
5 |
I |
0.068 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.030 |
-1.150 |
1.185 |
1.651 |
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 |
7.029 |
0.340 |
0.042 |
y |
0.340 |
4.696 |
-0.192 |
z |
0.042 |
-0.192 |
2.116 |
<r2> (average value of r
2) Å
2
<r2> |
452.950 |
(<r2>)1/2 |
21.283 |