Vibrational Frequencies calculated at HSEh1PBE/6-31G**
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' |
1890 |
1803 |
54.56 |
17.45 |
0.37 |
0.55 |
2 |
A' |
1407 |
1343 |
165.11 |
0.07 |
0.38 |
0.55 |
3 |
A' |
1272 |
1214 |
213.33 |
0.33 |
0.25 |
0.41 |
4 |
A' |
1092 |
1042 |
235.96 |
3.84 |
0.18 |
0.30 |
5 |
A' |
712 |
679 |
5.11 |
7.98 |
0.12 |
0.21 |
6 |
A' |
521 |
497 |
0.96 |
1.54 |
0.74 |
0.85 |
7 |
A' |
465 |
444 |
0.42 |
2.45 |
0.38 |
0.55 |
8 |
A' |
340 |
325 |
1.20 |
2.60 |
0.63 |
0.77 |
9 |
A' |
186 |
178 |
2.85 |
0.58 |
0.63 |
0.78 |
10 |
A" |
554 |
528 |
2.87 |
11.72 |
0.75 |
0.86 |
11 |
A" |
383 |
365 |
1.24 |
0.32 |
0.75 |
0.86 |
12 |
A" |
173 |
165 |
0.03 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4496.8 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 4291.3 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**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.544 |
|
|
|
2 |
C |
0.074 |
|
|
|
3 |
F |
-0.226 |
|
|
|
4 |
F |
-0.222 |
|
|
|
5 |
F |
-0.237 |
|
|
|
6 |
Cl |
0.067 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.080 |
-0.319 |
0.000 |
0.329 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.301 |
0.353 |
0.000 |
y |
0.353 |
-38.754 |
0.000 |
z |
0.000 |
0.000 |
-36.750 |
|
Traceless |
| x | y | z |
x |
0.451 |
0.353 |
0.000 |
y |
0.353 |
-1.728 |
0.000 |
z |
0.000 |
0.000 |
1.277 |
|
Polar |
3z2-r2 | 2.555 |
x2-y2 | 1.452 |
xy | 0.353 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.243 |
1.008 |
0.000 |
y |
1.008 |
5.054 |
0.000 |
z |
0.000 |
0.000 |
2.523 |
<r2> (average value of r
2) Å
2
<r2> |
184.273 |
(<r2>)1/2 |
13.575 |