Vibrational Frequencies calculated at HSEh1PBE/3-21G*
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 |
1787 |
1716 |
4.61 |
|
|
|
2 |
A1 |
1190 |
1142 |
239.51 |
|
|
|
3 |
A1 |
566 |
544 |
2.71 |
|
|
|
4 |
A1 |
315 |
302 |
2.11 |
|
|
|
5 |
A1 |
180 |
173 |
1.88 |
|
|
|
6 |
A2 |
613 |
588 |
0.00 |
|
|
|
7 |
A2 |
150 |
144 |
0.00 |
|
|
|
8 |
B1 |
373 |
358 |
0.51 |
|
|
|
9 |
B2 |
1241 |
1191 |
12.61 |
|
|
|
10 |
B2 |
942 |
905 |
144.81 |
|
|
|
11 |
B2 |
443 |
425 |
0.11 |
|
|
|
12 |
B2 |
404 |
387 |
0.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4101.5 cm
-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 3937.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.124 |
|
|
|
2 |
C |
0.124 |
|
|
|
3 |
F |
-0.246 |
|
|
|
4 |
F |
-0.246 |
|
|
|
5 |
Cl |
0.122 |
|
|
|
6 |
Cl |
0.122 |
|
|
|
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 |
-0.903 |
0.903 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.449 |
0.000 |
0.000 |
y |
0.000 |
-46.111 |
0.000 |
z |
0.000 |
0.000 |
-46.124 |
|
Traceless |
| x | y | z |
x |
0.669 |
0.000 |
0.000 |
y |
0.000 |
-0.324 |
0.000 |
z |
0.000 |
0.000 |
-0.344 |
|
Polar |
3z2-r2 | -0.688 |
x2-y2 | 0.662 |
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 |
2.440 |
0.000 |
0.000 |
y |
0.000 |
7.827 |
0.000 |
z |
0.000 |
0.000 |
6.208 |
<r2> (average value of r
2) Å
2
<r2> |
237.098 |
(<r2>)1/2 |
15.398 |