Vibrational Frequencies calculated at HSEh1PBE/6-311G**
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' |
1867 |
1793 |
175.62 |
|
|
|
2 |
A' |
1424 |
1368 |
253.55 |
|
|
|
3 |
A' |
1362 |
1308 |
227.87 |
|
|
|
4 |
A' |
1237 |
1188 |
52.90 |
|
|
|
5 |
A' |
1234 |
1185 |
305.11 |
|
|
|
6 |
A' |
1056 |
1014 |
313.55 |
|
|
|
7 |
A' |
780 |
749 |
13.01 |
|
|
|
8 |
A' |
665 |
639 |
15.04 |
|
|
|
9 |
A' |
607 |
583 |
0.32 |
|
|
|
10 |
A' |
518 |
497 |
3.40 |
|
|
|
11 |
A' |
373 |
358 |
0.48 |
|
|
|
12 |
A' |
366 |
351 |
1.16 |
|
|
|
13 |
A' |
255 |
245 |
0.95 |
|
|
|
14 |
A' |
176 |
169 |
1.64 |
|
|
|
15 |
A" |
1195 |
1148 |
322.15 |
|
|
|
16 |
A" |
674 |
648 |
2.68 |
|
|
|
17 |
A" |
580 |
557 |
0.61 |
|
|
|
18 |
A" |
471 |
452 |
2.90 |
|
|
|
19 |
A" |
246 |
237 |
0.86 |
|
|
|
20 |
A" |
124 |
120 |
0.32 |
|
|
|
21 |
A" |
29 |
28 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7619.5 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 7317.8 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.451 |
|
|
|
2 |
C |
-0.085 |
|
|
|
3 |
C |
0.683 |
|
|
|
4 |
F |
-0.147 |
|
|
|
5 |
F |
-0.141 |
|
|
|
6 |
F |
-0.193 |
|
|
|
7 |
F |
-0.189 |
|
|
|
8 |
F |
-0.190 |
|
|
|
9 |
F |
-0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.228 |
1.068 |
0.000 |
1.092 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.167 |
0.121 |
0.000 |
y |
0.121 |
-47.274 |
0.000 |
z |
0.000 |
0.000 |
-45.371 |
|
Traceless |
| x | y | z |
x |
-1.844 |
0.121 |
0.000 |
y |
0.121 |
-0.505 |
0.000 |
z |
0.000 |
0.000 |
2.349 |
|
Polar |
3z2-r2 | 4.698 |
x2-y2 | -0.892 |
xy | 0.121 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.827 |
0.437 |
0.000 |
y |
0.437 |
6.413 |
0.000 |
z |
0.000 |
0.000 |
3.455 |
<r2> (average value of r
2) Å
2
<r2> |
292.840 |
(<r2>)1/2 |
17.113 |