Vibrational Frequencies calculated at HSEh1PBE/6-311G**
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 |
2029 |
1949 |
490.97 |
6.87 |
0.23 |
0.37 |
2 |
A1 |
991 |
952 |
59.18 |
5.84 |
0.09 |
0.17 |
3 |
A1 |
590 |
566 |
5.75 |
1.37 |
0.75 |
0.86 |
4 |
B1 |
791 |
760 |
39.14 |
0.78 |
0.75 |
0.86 |
5 |
B2 |
1273 |
1222 |
458.57 |
0.24 |
0.75 |
0.86 |
6 |
B2 |
630 |
605 |
7.97 |
2.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3151.6 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 3026.8 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.270 |
|
|
|
2 |
C |
0.563 |
|
|
|
3 |
F |
-0.147 |
|
|
|
4 |
F |
-0.147 |
|
|
|
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 |
-1.049 |
1.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.466 |
0.000 |
0.000 |
y |
0.000 |
-20.891 |
0.000 |
z |
0.000 |
0.000 |
-22.856 |
|
Traceless |
| x | y | z |
x |
3.407 |
0.000 |
0.000 |
y |
0.000 |
-0.230 |
0.000 |
z |
0.000 |
0.000 |
-3.177 |
|
Polar |
3z2-r2 | -6.355 |
x2-y2 | 2.424 |
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 |
1.233 |
0.000 |
0.000 |
y |
0.000 |
1.940 |
0.000 |
z |
0.000 |
0.000 |
2.593 |
<r2> (average value of r
2) Å
2
<r2> |
54.188 |
(<r2>)1/2 |
7.361 |