Vibrational Frequencies calculated at wB97X-D/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 |
1111 |
1062 |
495.89 |
1.43 |
0.74 |
0.85 |
2 |
A1 |
796 |
761 |
44.18 |
5.55 |
0.01 |
0.02 |
3 |
A1 |
473 |
453 |
0.57 |
5.38 |
0.33 |
0.50 |
4 |
E |
1246 |
1191 |
311.62 |
0.52 |
0.75 |
0.86 |
4 |
E |
1246 |
1191 |
311.93 |
0.52 |
0.75 |
0.86 |
5 |
E |
568 |
543 |
1.85 |
1.04 |
0.75 |
0.86 |
5 |
E |
568 |
543 |
1.85 |
1.04 |
0.75 |
0.86 |
6 |
E |
349 |
333 |
0.03 |
1.19 |
0.75 |
0.86 |
6 |
E |
349 |
333 |
0.03 |
1.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3352.6 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3205.1 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.461 |
|
|
|
2 |
Cl |
-0.092 |
|
|
|
3 |
F |
-0.123 |
|
|
|
4 |
F |
-0.123 |
|
|
|
5 |
F |
-0.123 |
|
|
|
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 |
0.203 |
0.203 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.002 |
0.000 |
0.000 |
y |
0.000 |
-33.002 |
0.000 |
z |
0.000 |
0.000 |
-31.603 |
|
Traceless |
| x | y | z |
x |
-0.700 |
0.000 |
0.000 |
y |
0.000 |
-0.700 |
0.000 |
z |
0.000 |
0.000 |
1.400 |
|
Polar |
3z2-r2 | 2.800 |
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 |
3.257 |
0.000 |
0.000 |
y |
0.000 |
3.258 |
0.000 |
z |
0.000 |
0.000 |
4.751 |
<r2> (average value of r
2) Å
2
<r2> |
114.236 |
(<r2>)1/2 |
10.688 |