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 |
A' |
1881 |
1801 |
61.83 |
18.82 |
0.36 |
0.53 |
2 |
A' |
1402 |
1343 |
162.55 |
0.08 |
0.39 |
0.56 |
3 |
A' |
1275 |
1221 |
194.72 |
0.30 |
0.31 |
0.47 |
4 |
A' |
1093 |
1047 |
218.00 |
4.25 |
0.24 |
0.38 |
5 |
A' |
717 |
687 |
4.97 |
7.89 |
0.08 |
0.15 |
6 |
A' |
527 |
505 |
0.90 |
1.10 |
0.72 |
0.84 |
7 |
A' |
470 |
450 |
0.41 |
2.41 |
0.31 |
0.47 |
8 |
A' |
340 |
326 |
1.16 |
2.13 |
0.59 |
0.74 |
9 |
A' |
186 |
178 |
2.61 |
0.51 |
0.60 |
0.75 |
10 |
A" |
590 |
565 |
2.30 |
8.55 |
0.75 |
0.86 |
11 |
A" |
392 |
375 |
1.04 |
0.18 |
0.75 |
0.86 |
12 |
A" |
174 |
167 |
0.02 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4522.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 4331.3 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.255 |
|
|
|
2 |
C |
-0.038 |
|
|
|
3 |
F |
-0.038 |
|
|
|
4 |
F |
-0.037 |
|
|
|
5 |
F |
-0.062 |
|
|
|
6 |
Cl |
-0.080 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.001 |
-0.284 |
0.000 |
0.284 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.154 |
0.387 |
0.000 |
y |
0.387 |
-38.497 |
0.000 |
z |
0.000 |
0.000 |
-36.526 |
|
Traceless |
| x | y | z |
x |
0.357 |
0.387 |
0.000 |
y |
0.387 |
-1.656 |
0.000 |
z |
0.000 |
0.000 |
1.299 |
|
Polar |
3z2-r2 | 2.598 |
x2-y2 | 1.342 |
xy | 0.387 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.777 |
1.011 |
0.000 |
y |
1.011 |
5.608 |
0.000 |
z |
0.000 |
0.000 |
3.266 |
<r2> (average value of r
2) Å
2
<r2> |
182.636 |
(<r2>)1/2 |
13.514 |