Vibrational Frequencies calculated at TPSSh/6-31+G**
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' |
1264 |
1216 |
326.54 |
|
|
|
2 |
A' |
1182 |
1138 |
341.09 |
|
|
|
3 |
A' |
980 |
943 |
24.79 |
|
|
|
4 |
A' |
871 |
838 |
3.93 |
|
|
|
5 |
A' |
659 |
634 |
12.50 |
|
|
|
6 |
A' |
560 |
539 |
3.75 |
|
|
|
7 |
A' |
418 |
402 |
0.50 |
|
|
|
8 |
A' |
243 |
234 |
1.21 |
|
|
|
9 |
A" |
1223 |
1177 |
393.95 |
|
|
|
10 |
A" |
580 |
558 |
4.27 |
|
|
|
11 |
A" |
408 |
393 |
0.00 |
|
|
|
12 |
A" |
125 |
120 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4255.7 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 4096.1 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.104 |
|
|
|
2 |
O |
-0.162 |
|
|
|
3 |
F |
-0.064 |
|
|
|
4 |
F |
-0.298 |
|
|
|
5 |
F |
-0.290 |
|
|
|
6 |
F |
-0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.320 |
0.261 |
0.000 |
0.413 |
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 |
3.792 |
0.606 |
0.000 |
y |
0.606 |
3.967 |
0.000 |
z |
0.000 |
0.000 |
3.111 |
<r2> (average value of r
2) Å
2
<r2> |
121.309 |
(<r2>)1/2 |
11.014 |