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 |
A' |
1131 |
1088 |
71.56 |
|
|
|
2 |
A' |
639 |
615 |
165.84 |
|
|
|
3 |
A' |
554 |
533 |
52.65 |
|
|
|
4 |
A' |
403 |
387 |
2.01 |
|
|
|
5 |
A" |
1274 |
1226 |
227.35 |
|
|
|
6 |
A" |
352 |
338 |
7.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2176.5 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2093.4 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 |
Cl |
1.601 |
|
|
|
2 |
F |
-0.391 |
|
|
|
3 |
O |
-0.605 |
|
|
|
4 |
O |
-0.605 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.491 |
1.066 |
0.000 |
1.833 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.712 |
1.569 |
0.000 |
y |
1.569 |
-28.272 |
0.000 |
z |
0.000 |
0.000 |
-30.115 |
|
Traceless |
| x | y | z |
x |
1.482 |
1.569 |
0.000 |
y |
1.569 |
0.641 |
0.000 |
z |
0.000 |
0.000 |
-2.124 |
|
Polar |
3z2-r2 | -4.247 |
x2-y2 | 0.560 |
xy | 1.569 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.051 |
-0.766 |
0.000 |
y |
-0.766 |
3.845 |
0.000 |
z |
0.000 |
0.000 |
4.907 |
<r2> (average value of r
2) Å
2
<r2> |
71.225 |
(<r2>)1/2 |
8.439 |