Vibrational Frequencies calculated at HSEh1PBE/TZVP
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' |
1859 |
1785 |
178.43 |
|
|
|
2 |
A' |
1412 |
1356 |
269.73 |
|
|
|
3 |
A' |
1355 |
1301 |
213.22 |
|
|
|
4 |
A' |
1238 |
1188 |
152.81 |
|
|
|
5 |
A' |
1226 |
1177 |
207.53 |
|
|
|
6 |
A' |
1056 |
1014 |
318.02 |
|
|
|
7 |
A' |
781 |
749 |
12.88 |
|
|
|
8 |
A' |
669 |
642 |
14.17 |
|
|
|
9 |
A' |
610 |
586 |
0.20 |
|
|
|
10 |
A' |
520 |
500 |
3.38 |
|
|
|
11 |
A' |
376 |
361 |
0.30 |
|
|
|
12 |
A' |
367 |
352 |
1.27 |
|
|
|
13 |
A' |
263 |
252 |
0.90 |
|
|
|
14 |
A' |
178 |
171 |
1.57 |
|
|
|
15 |
A" |
1181 |
1134 |
323.79 |
|
|
|
16 |
A" |
675 |
648 |
2.33 |
|
|
|
17 |
A" |
579 |
556 |
0.60 |
|
|
|
18 |
A" |
469 |
450 |
2.51 |
|
|
|
19 |
A" |
248 |
238 |
0.87 |
|
|
|
20 |
A" |
126 |
121 |
0.34 |
|
|
|
21 |
A" |
35 |
33 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7610.4 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 7306.8 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.358 |
|
|
|
2 |
C |
-0.004 |
|
|
|
3 |
C |
0.403 |
|
|
|
4 |
F |
-0.115 |
|
|
|
5 |
F |
-0.108 |
|
|
|
6 |
F |
-0.138 |
|
|
|
7 |
F |
-0.134 |
|
|
|
8 |
F |
-0.131 |
|
|
|
9 |
F |
-0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.241 |
1.105 |
0.000 |
1.131 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.118 |
0.133 |
0.000 |
y |
0.133 |
-48.140 |
0.000 |
z |
0.000 |
0.000 |
-46.011 |
|
Traceless |
| x | y | z |
x |
-2.043 |
0.133 |
0.000 |
y |
0.133 |
-0.576 |
0.000 |
z |
0.000 |
0.000 |
2.618 |
|
Polar |
3z2-r2 | 5.237 |
x2-y2 | -0.978 |
xy | 0.133 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.383 |
0.444 |
0.000 |
y |
0.444 |
7.026 |
0.000 |
z |
0.000 |
0.000 |
4.154 |
<r2> (average value of r
2) Å
2
<r2> |
293.939 |
(<r2>)1/2 |
17.145 |