Vibrational Frequencies calculated at B97D3/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 |
A1 |
3116 |
3073 |
0.00 |
70.03 |
0.22 |
0.36 |
2 |
A1 |
647 |
638 |
4.53 |
9.70 |
0.01 |
0.01 |
3 |
A1 |
355 |
350 |
0.11 |
8.84 |
0.19 |
0.32 |
4 |
E |
1205 |
1189 |
20.72 |
2.29 |
0.75 |
0.86 |
4 |
E |
1205 |
1189 |
20.73 |
2.29 |
0.75 |
0.86 |
5 |
E |
682 |
673 |
188.89 |
2.97 |
0.75 |
0.86 |
5 |
E |
682 |
673 |
188.90 |
2.97 |
0.75 |
0.86 |
6 |
E |
252 |
248 |
0.08 |
4.49 |
0.75 |
0.86 |
6 |
E |
252 |
248 |
0.08 |
4.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4197.7 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 4140.2 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 B97D3/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.049 |
|
|
|
2 |
H |
0.150 |
|
|
|
3 |
Cl |
-0.066 |
|
|
|
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 |
|
0.000 |
0.000 |
1.057 |
1.057 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.661 |
0.000 |
0.000 |
y |
0.000 |
-43.661 |
0.000 |
z |
0.000 |
0.000 |
-41.595 |
|
Traceless |
| x | y | z |
x |
-1.033 |
0.000 |
0.000 |
y |
0.000 |
-1.033 |
0.000 |
z |
0.000 |
0.000 |
2.066 |
|
Polar |
3z2-r2 | 4.132 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.375 |
0.000 |
0.000 |
y |
0.000 |
8.375 |
0.000 |
z |
0.000 |
0.000 |
5.325 |
<r2> (average value of r
2) Å
2
<r2> |
177.932 |
(<r2>)1/2 |
13.339 |