Vibrational Frequencies calculated at HSEh1PBE/aug-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 |
1993 |
1917 |
483.90 |
11.04 |
0.12 |
0.22 |
2 |
A1 |
990 |
952 |
58.47 |
7.98 |
0.05 |
0.10 |
3 |
A1 |
586 |
564 |
5.17 |
0.81 |
0.74 |
0.85 |
4 |
B1 |
791 |
761 |
35.23 |
0.44 |
0.75 |
0.86 |
5 |
B2 |
1264 |
1216 |
424.41 |
1.17 |
0.75 |
0.86 |
6 |
B2 |
625 |
601 |
6.92 |
1.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3124.6 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 3005.2 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.272 |
|
|
|
2 |
C |
0.629 |
|
|
|
3 |
F |
-0.179 |
|
|
|
4 |
F |
-0.179 |
|
|
|
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 |
-1.092 |
1.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.828 |
0.000 |
0.000 |
y |
0.000 |
-21.096 |
0.000 |
z |
0.000 |
0.000 |
-23.114 |
|
Traceless |
| x | y | z |
x |
3.278 |
0.000 |
0.000 |
y |
0.000 |
-0.125 |
0.000 |
z |
0.000 |
0.000 |
-3.152 |
|
Polar |
3z2-r2 | -6.305 |
x2-y2 | 2.268 |
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 |
2.036 |
0.000 |
0.000 |
y |
0.000 |
2.805 |
0.000 |
z |
0.000 |
0.000 |
3.336 |
<r2> (average value of r
2) Å
2
<r2> |
54.329 |
(<r2>)1/2 |
7.371 |