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 |
A' |
1320 |
1262 |
320.81 |
|
|
|
2 |
A' |
1242 |
1188 |
344.61 |
|
|
|
3 |
A' |
1058 |
1011 |
36.96 |
|
|
|
4 |
A' |
909 |
869 |
4.45 |
|
|
|
5 |
A' |
697 |
666 |
11.48 |
|
|
|
6 |
A' |
592 |
566 |
3.35 |
|
|
|
7 |
A' |
443 |
424 |
0.58 |
|
|
|
8 |
A' |
265 |
253 |
1.35 |
|
|
|
9 |
A" |
1273 |
1217 |
388.41 |
|
|
|
10 |
A" |
615 |
588 |
4.34 |
|
|
|
11 |
A" |
433 |
414 |
0.01 |
|
|
|
12 |
A" |
133 |
128 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4489.3 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 4291.8 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 |
0.501 |
|
|
|
2 |
O |
-0.049 |
|
|
|
3 |
F |
-0.083 |
|
|
|
4 |
F |
-0.117 |
|
|
|
5 |
F |
-0.126 |
|
|
|
6 |
F |
-0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.305 |
0.186 |
0.000 |
0.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.625 |
0.099 |
0.000 |
y |
0.099 |
-30.221 |
0.000 |
z |
0.000 |
0.000 |
-30.403 |
|
Traceless |
| x | y | z |
x |
-0.313 |
0.099 |
0.000 |
y |
0.099 |
0.293 |
0.000 |
z |
0.000 |
0.000 |
0.020 |
|
Polar |
3z2-r2 | 0.040 |
x2-y2 | -0.404 |
xy | 0.099 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.207 |
0.524 |
0.000 |
y |
0.524 |
3.437 |
0.000 |
z |
0.000 |
0.000 |
2.618 |
<r2> (average value of r
2) Å
2
<r2> |
118.406 |
(<r2>)1/2 |
10.881 |