Vibrational Frequencies calculated at TPSSh/Def2TZVPP
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' |
3176 |
3176 |
1.19 |
64.70 |
0.21 |
0.35 |
2 |
A' |
1182 |
1182 |
33.65 |
3.24 |
0.52 |
0.69 |
3 |
A' |
703 |
703 |
129.21 |
4.59 |
0.67 |
0.80 |
4 |
A' |
593 |
593 |
32.64 |
11.89 |
0.07 |
0.13 |
5 |
A' |
324 |
324 |
0.18 |
7.42 |
0.19 |
0.33 |
6 |
A' |
214 |
214 |
0.04 |
4.95 |
0.54 |
0.70 |
7 |
A" |
1226 |
1226 |
18.42 |
2.31 |
0.75 |
0.86 |
8 |
A" |
738 |
738 |
158.30 |
2.70 |
0.75 |
0.86 |
9 |
A" |
207 |
207 |
0.01 |
3.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4180.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4180.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.052 |
|
|
|
2 |
H |
0.148 |
|
|
|
3 |
Br |
-0.067 |
|
|
|
4 |
Cl |
-0.066 |
|
|
|
5 |
Cl |
-0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.905 |
0.505 |
0.000 |
1.037 |
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 |
7.351 |
1.886 |
0.000 |
y |
1.886 |
8.790 |
0.000 |
z |
0.000 |
0.000 |
8.985 |
<r2> (average value of r
2) Å
2
<r2> |
234.782 |
(<r2>)1/2 |
15.323 |