Vibrational Frequencies calculated at B2PLYP/aug-cc-pVDZ
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 |
1079 |
1079 |
285.56 |
2.72 |
0.63 |
0.77 |
2 |
A1 |
653 |
653 |
9.52 |
10.43 |
0.01 |
0.02 |
3 |
A1 |
449 |
449 |
0.11 |
8.04 |
0.14 |
0.24 |
4 |
A1 |
261 |
261 |
0.10 |
1.88 |
0.59 |
0.75 |
5 |
A2 |
318 |
318 |
0.00 |
0.97 |
0.75 |
0.86 |
6 |
B1 |
896 |
896 |
381.79 |
3.62 |
0.75 |
0.86 |
7 |
B1 |
432 |
432 |
0.00 |
2.94 |
0.75 |
0.86 |
8 |
B2 |
1131 |
1131 |
201.56 |
1.96 |
0.75 |
0.86 |
9 |
B2 |
432 |
432 |
0.05 |
0.90 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2824.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2824.4 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 B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.568 |
|
|
|
2 |
F |
-0.321 |
|
|
|
3 |
F |
-0.321 |
|
|
|
4 |
Cl |
0.037 |
|
|
|
5 |
Cl |
0.037 |
|
|
|
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 |
-0.529 |
0.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.171 |
0.000 |
0.000 |
y |
0.000 |
-42.055 |
0.000 |
z |
0.000 |
0.000 |
-41.102 |
|
Traceless |
| x | y | z |
x |
2.408 |
0.000 |
0.000 |
y |
0.000 |
-1.918 |
0.000 |
z |
0.000 |
0.000 |
-0.489 |
|
Polar |
3z2-r2 | -0.979 |
x2-y2 | 2.884 |
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 |
7.842 |
0.000 |
0.000 |
y |
0.000 |
5.430 |
0.000 |
z |
0.000 |
0.000 |
6.112 |
<r2> (average value of r
2) Å
2
<r2> |
158.613 |
(<r2>)1/2 |
12.594 |