Vibrational Frequencies calculated at wB97X-D/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 |
1220 |
1168 |
125.73 |
3.88 |
0.50 |
0.66 |
2 |
A1 |
664 |
636 |
2.54 |
1.90 |
0.17 |
0.29 |
3 |
B2 |
1102 |
1055 |
389.87 |
5.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1492.7 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 1429.0 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 wB97X-D/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.428 |
|
|
|
2 |
F |
-0.214 |
|
|
|
3 |
F |
-0.214 |
|
|
|
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 |
-0.554 |
0.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.474 |
0.000 |
0.000 |
y |
0.000 |
-15.970 |
0.000 |
z |
0.000 |
0.000 |
-17.373 |
|
Traceless |
| x | y | z |
x |
2.197 |
0.000 |
0.000 |
y |
0.000 |
-0.046 |
0.000 |
z |
0.000 |
0.000 |
-2.151 |
|
Polar |
3z2-r2 | -4.302 |
x2-y2 | 1.495 |
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 |
2.107 |
0.000 |
0.000 |
y |
0.000 |
2.786 |
0.000 |
z |
0.000 |
0.000 |
2.295 |
<r2> (average value of r
2) Å
2
<r2> |
32.083 |
(<r2>)1/2 |
5.664 |