Vibrational Frequencies calculated at HSEh1PBE/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 |
Ag |
1318 |
1268 |
0.00 |
|
|
|
2 |
Ag |
1060 |
1019 |
0.00 |
|
|
|
3 |
Ag |
711 |
684 |
0.00 |
|
|
|
4 |
Ag |
442 |
425 |
0.00 |
|
|
|
5 |
Ag |
359 |
345 |
0.00 |
|
|
|
6 |
Ag |
253 |
244 |
0.00 |
|
|
|
7 |
Au |
1252 |
1205 |
427.78 |
|
|
|
8 |
Au |
375 |
361 |
0.80 |
|
|
|
9 |
Au |
214 |
206 |
2.01 |
|
|
|
10 |
Au |
57 |
54 |
0.11 |
|
|
|
11 |
Bg |
1236 |
1189 |
0.00 |
|
|
|
12 |
Bg |
543 |
523 |
0.00 |
|
|
|
13 |
Bg |
321 |
309 |
0.00 |
|
|
|
14 |
Bu |
1173 |
1128 |
400.59 |
|
|
|
15 |
Bu |
843 |
811 |
410.79 |
|
|
|
16 |
Bu |
613 |
589 |
12.38 |
|
|
|
17 |
Bu |
436 |
419 |
0.32 |
|
|
|
18 |
Bu |
166 |
160 |
1.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5686.5 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 5469.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.287 |
|
|
|
2 |
C |
0.287 |
|
|
|
3 |
Cl |
-0.024 |
|
|
|
4 |
Cl |
-0.024 |
|
|
|
5 |
F |
-0.132 |
|
|
|
6 |
F |
-0.132 |
|
|
|
7 |
F |
-0.132 |
|
|
|
8 |
F |
-0.132 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.504 |
-0.492 |
0.000 |
y |
-0.492 |
-56.457 |
0.000 |
z |
0.000 |
0.000 |
-56.570 |
|
Traceless |
| x | y | z |
x |
3.009 |
-0.492 |
0.000 |
y |
-0.492 |
-1.420 |
0.000 |
z |
0.000 |
0.000 |
-1.589 |
|
Polar |
3z2-r2 | -3.178 |
x2-y2 | 2.953 |
xy | -0.492 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.849 |
-0.680 |
0.000 |
y |
-0.680 |
4.854 |
0.000 |
z |
0.000 |
0.000 |
4.580 |
<r2> (average value of r
2) Å
2
<r2> |
311.450 |
(<r2>)1/2 |
17.648 |