Vibrational Frequencies calculated at B3PW91/6-31G*
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 |
1154 |
1104 |
205.70 |
|
|
|
2 |
A1 |
534 |
511 |
4.43 |
|
|
|
3 |
A1 |
354 |
338 |
0.00 |
|
|
|
4 |
E |
831 |
795 |
313.45 |
|
|
|
4 |
E |
831 |
795 |
313.44 |
|
|
|
5 |
E |
399 |
382 |
0.21 |
|
|
|
5 |
E |
399 |
382 |
0.21 |
|
|
|
6 |
E |
247 |
236 |
0.01 |
|
|
|
6 |
E |
247 |
236 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2496.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2388.7 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.038 |
|
|
-0.346 |
2 |
F |
-0.190 |
|
|
0.090 |
3 |
Cl |
0.076 |
|
|
0.086 |
4 |
Cl |
0.076 |
|
|
0.085 |
5 |
Cl |
0.076 |
|
|
0.085 |
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 |
-0.191 |
0.191 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.001 |
0.008 |
-0.106 |
0.106 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.816 |
0.000 |
0.000 |
y |
0.000 |
-46.816 |
0.000 |
z |
0.000 |
0.000 |
-48.053 |
|
Traceless |
| x | y | z |
x |
0.618 |
0.000 |
0.000 |
y |
0.000 |
0.618 |
0.000 |
z |
0.000 |
0.000 |
-1.236 |
|
Polar |
3z2-r2 | -2.473 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
202.515 |
(<r2>)1/2 |
14.231 |