Vibrational Frequencies calculated at B3LYPultrafine/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 |
A1g |
939 |
939 |
0.00 |
4.50 |
0.25 |
0.40 |
2 |
A1g |
426 |
426 |
0.00 |
24.19 |
0.03 |
0.05 |
3 |
A1g |
219 |
219 |
0.00 |
1.23 |
0.50 |
0.67 |
4 |
A1u |
80 |
80 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
A2u |
675 |
675 |
56.80 |
0.00 |
0.00 |
0.00 |
6 |
A2u |
374 |
374 |
0.43 |
0.00 |
0.00 |
0.00 |
7 |
Eg |
822 |
822 |
0.00 |
12.03 |
0.75 |
0.86 |
7 |
Eg |
822 |
822 |
0.00 |
12.03 |
0.75 |
0.86 |
8 |
Eg |
332 |
332 |
0.00 |
7.63 |
0.75 |
0.86 |
8 |
Eg |
332 |
332 |
0.00 |
7.63 |
0.75 |
0.86 |
9 |
Eg |
220 |
220 |
0.00 |
3.42 |
0.75 |
0.86 |
9 |
Eg |
220 |
220 |
0.00 |
3.42 |
0.75 |
0.86 |
10 |
Eu |
742 |
742 |
215.05 |
0.00 |
0.00 |
0.00 |
10 |
Eu |
742 |
742 |
215.08 |
0.00 |
0.00 |
0.00 |
11 |
Eu |
275 |
275 |
0.06 |
0.00 |
0.00 |
0.00 |
11 |
Eu |
275 |
275 |
0.06 |
0.00 |
0.00 |
0.00 |
12 |
Eu |
162 |
162 |
0.12 |
0.00 |
0.00 |
0.00 |
12 |
Eu |
162 |
162 |
0.12 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3907.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3907.3 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 B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.129 |
|
|
|
2 |
C |
0.129 |
|
|
|
3 |
Cl |
-0.043 |
|
|
|
4 |
Cl |
-0.043 |
|
|
|
5 |
Cl |
-0.043 |
|
|
|
6 |
Cl |
-0.043 |
|
|
|
7 |
Cl |
-0.043 |
|
|
|
8 |
Cl |
-0.043 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-84.364 |
0.000 |
0.000 |
y |
0.000 |
-84.364 |
0.000 |
z |
0.000 |
0.000 |
-86.483 |
|
Traceless |
| x | y | z |
x |
1.060 |
0.000 |
0.000 |
y |
0.000 |
1.060 |
0.000 |
z |
0.000 |
0.000 |
-2.119 |
|
Polar |
3z2-r2 | -4.238 |
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 |
14.774 |
0.000 |
0.000 |
y |
0.000 |
14.774 |
0.000 |
z |
0.000 |
0.000 |
13.197 |
<r2> (average value of r
2) Å
2
<r2> |
547.225 |
(<r2>)1/2 |
23.393 |