Vibrational Frequencies calculated at TPSSh/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' |
1829 |
1765 |
147.00 |
|
|
|
2 |
A' |
1394 |
1345 |
223.22 |
|
|
|
3 |
A' |
1343 |
1296 |
179.95 |
|
|
|
4 |
A' |
1225 |
1182 |
140.81 |
|
|
|
5 |
A' |
1212 |
1169 |
147.19 |
|
|
|
6 |
A' |
1041 |
1004 |
263.49 |
|
|
|
7 |
A' |
763 |
736 |
11.62 |
|
|
|
8 |
A' |
650 |
627 |
14.56 |
|
|
|
9 |
A' |
595 |
575 |
0.32 |
|
|
|
10 |
A' |
505 |
488 |
3.03 |
|
|
|
11 |
A' |
363 |
350 |
0.44 |
|
|
|
12 |
A' |
356 |
344 |
0.90 |
|
|
|
13 |
A' |
238 |
229 |
0.91 |
|
|
|
14 |
A' |
173 |
167 |
1.25 |
|
|
|
15 |
A" |
1171 |
1130 |
257.00 |
|
|
|
16 |
A" |
643 |
620 |
1.74 |
|
|
|
17 |
A" |
564 |
544 |
0.63 |
|
|
|
18 |
A" |
457 |
441 |
1.96 |
|
|
|
19 |
A" |
237 |
229 |
0.59 |
|
|
|
20 |
A" |
120 |
116 |
0.25 |
|
|
|
21 |
A" |
23 |
22 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7449.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7188.8 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 TPSSh/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.297 |
|
|
|
2 |
C |
-0.197 |
|
|
|
3 |
C |
0.341 |
|
|
|
4 |
F |
-0.040 |
|
|
|
5 |
F |
-0.039 |
|
|
|
6 |
F |
-0.082 |
|
|
|
7 |
F |
-0.088 |
|
|
|
8 |
F |
-0.096 |
|
|
|
9 |
F |
-0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.184 |
0.997 |
0.000 |
1.014 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.547 |
0.351 |
0.000 |
y |
0.351 |
7.347 |
0.000 |
z |
0.000 |
0.000 |
4.111 |
<r2> (average value of r
2) Å
2
<r2> |
293.692 |
(<r2>)1/2 |
17.137 |