Vibrational Frequencies calculated at B2PLYP/cc-pVTZ
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 |
1112 |
1067 |
303.16 |
1.55 |
0.75 |
0.85 |
2 |
A1 |
669 |
642 |
13.21 |
6.16 |
0.00 |
0.01 |
3 |
A1 |
454 |
435 |
0.44 |
7.34 |
0.19 |
0.31 |
4 |
A1 |
260 |
250 |
0.04 |
2.70 |
0.64 |
0.78 |
5 |
A2 |
321 |
308 |
0.00 |
1.34 |
0.75 |
0.86 |
6 |
B1 |
893 |
857 |
405.11 |
2.86 |
0.75 |
0.86 |
7 |
B1 |
435 |
417 |
0.26 |
3.72 |
0.75 |
0.86 |
8 |
B2 |
1179 |
1131 |
217.62 |
0.56 |
0.75 |
0.86 |
9 |
B2 |
437 |
419 |
0.32 |
1.59 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2880.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2763.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.395 |
|
|
|
2 |
F |
-0.125 |
|
|
|
3 |
F |
-0.125 |
|
|
|
4 |
Cl |
-0.072 |
|
|
|
5 |
Cl |
-0.072 |
|
|
|
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 |
-0.359 |
0.359 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.985 |
0.000 |
0.000 |
y |
0.000 |
-41.222 |
0.000 |
z |
0.000 |
0.000 |
-40.403 |
|
Traceless |
| x | y | z |
x |
1.828 |
0.000 |
0.000 |
y |
0.000 |
-1.529 |
0.000 |
z |
0.000 |
0.000 |
-0.299 |
|
Polar |
3z2-r2 | -0.599 |
x2-y2 | 2.238 |
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 |
6.856 |
0.000 |
0.000 |
y |
0.000 |
4.144 |
0.000 |
z |
0.000 |
0.000 |
5.041 |
<r2> (average value of r
2) Å
2
<r2> |
156.867 |
(<r2>)1/2 |
12.525 |