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 |
1797 |
1721 |
18.66 |
|
|
|
2 |
A1 |
1221 |
1169 |
303.93 |
|
|
|
3 |
A1 |
584 |
559 |
1.33 |
|
|
|
4 |
A1 |
331 |
317 |
2.31 |
|
|
|
5 |
A1 |
167 |
160 |
1.21 |
|
|
|
6 |
A2 |
568 |
544 |
0.00 |
|
|
|
7 |
A2 |
150 |
143 |
0.00 |
|
|
|
8 |
B1 |
359 |
343 |
0.51 |
|
|
|
9 |
B2 |
1265 |
1212 |
33.87 |
|
|
|
10 |
B2 |
981 |
940 |
162.67 |
|
|
|
11 |
B2 |
437 |
419 |
0.14 |
|
|
|
12 |
B2 |
422 |
404 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4140.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3965.4 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.130 |
|
|
|
2 |
C |
0.130 |
|
|
|
3 |
F |
-0.061 |
|
|
|
4 |
F |
-0.061 |
|
|
|
5 |
Cl |
-0.069 |
|
|
|
6 |
Cl |
-0.069 |
|
|
|
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 |
-0.437 |
0.437 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.562 |
0.000 |
0.000 |
y |
0.000 |
-44.988 |
0.000 |
z |
0.000 |
0.000 |
-44.888 |
|
Traceless |
| x | y | z |
x |
0.376 |
0.000 |
0.000 |
y |
0.000 |
-0.263 |
0.000 |
z |
0.000 |
0.000 |
-0.113 |
|
Polar |
3z2-r2 | -0.227 |
x2-y2 | 0.426 |
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 |
4.096 |
0.000 |
0.000 |
y |
0.000 |
9.192 |
0.000 |
z |
0.000 |
0.000 |
7.103 |
<r2> (average value of r
2) Å
2
<r2> |
234.394 |
(<r2>)1/2 |
15.310 |