Vibrational Frequencies calculated at BLYP/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 |
1710 |
1713 |
134.21 |
|
|
|
2 |
A1 |
988 |
989 |
172.26 |
|
|
|
3 |
A1 |
596 |
596 |
3.48 |
|
|
|
4 |
A1 |
411 |
411 |
0.10 |
|
|
|
5 |
A1 |
246 |
247 |
0.10 |
|
|
|
6 |
A2 |
144 |
145 |
0.00 |
|
|
|
7 |
B1 |
546 |
547 |
5.17 |
|
|
|
8 |
B1 |
303 |
304 |
0.22 |
|
|
|
9 |
B2 |
1268 |
1270 |
131.12 |
|
|
|
10 |
B2 |
896 |
898 |
153.06 |
|
|
|
11 |
B2 |
432 |
433 |
1.91 |
|
|
|
12 |
B2 |
175 |
175 |
2.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3857.2 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 3863.3 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 BLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.375 |
|
|
|
2 |
C |
-0.228 |
|
|
|
3 |
F |
-0.086 |
|
|
|
4 |
F |
-0.086 |
|
|
|
5 |
Cl |
0.012 |
|
|
|
6 |
Cl |
0.012 |
|
|
|
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 |
0.172 |
0.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.088 |
0.000 |
0.000 |
y |
0.000 |
-44.650 |
0.000 |
z |
0.000 |
0.000 |
-45.373 |
|
Traceless |
| x | y | z |
x |
-0.076 |
0.000 |
0.000 |
y |
0.000 |
0.580 |
0.000 |
z |
0.000 |
0.000 |
-0.504 |
|
Polar |
3z2-r2 | -1.008 |
x2-y2 | -0.438 |
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 |
2.910 |
0.000 |
0.000 |
y |
0.000 |
7.945 |
0.000 |
z |
0.000 |
0.000 |
7.679 |
<r2> (average value of r
2) Å
2
<r2> |
241.046 |
(<r2>)1/2 |
15.526 |