Vibrational Frequencies calculated at HSEh1PBE/6-31G(2df,p)
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 |
2024 |
1938 |
416.79 |
5.91 |
0.22 |
0.35 |
2 |
A1 |
1012 |
969 |
43.86 |
6.67 |
0.07 |
0.13 |
3 |
A1 |
593 |
568 |
4.71 |
0.87 |
0.75 |
0.86 |
4 |
B1 |
808 |
774 |
33.74 |
0.55 |
0.75 |
0.86 |
5 |
B2 |
1318 |
1262 |
372.29 |
0.40 |
0.75 |
0.86 |
6 |
B2 |
628 |
602 |
8.74 |
1.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3191.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3056.5 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 HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.337 |
|
|
|
2 |
C |
0.445 |
|
|
|
3 |
F |
-0.054 |
|
|
|
4 |
F |
-0.054 |
|
|
|
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 |
-1.204 |
1.204 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.227 |
0.000 |
0.000 |
y |
0.000 |
-20.197 |
0.000 |
z |
0.000 |
0.000 |
-22.334 |
|
Traceless |
| x | y | z |
x |
3.039 |
0.000 |
0.000 |
y |
0.000 |
0.083 |
0.000 |
z |
0.000 |
0.000 |
-3.122 |
|
Polar |
3z2-r2 | -6.245 |
x2-y2 | 1.970 |
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 |
1.624 |
0.000 |
0.000 |
y |
0.000 |
2.277 |
0.000 |
z |
0.000 |
0.000 |
2.816 |
<r2> (average value of r
2) Å
2
<r2> |
53.678 |
(<r2>)1/2 |
7.327 |