Vibrational Frequencies calculated at TPSSh/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2469 |
2375 |
0.00 |
501.22 |
0.32 |
0.48 |
2 |
Σg |
1407 |
1353 |
0.00 |
30.58 |
0.32 |
0.49 |
3 |
Σg |
551 |
530 |
0.00 |
12.05 |
0.26 |
0.41 |
4 |
Σu |
2349 |
2260 |
196.21 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
1024 |
985 |
220.86 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
322 |
310 |
0.00 |
1.56 |
0.75 |
0.86 |
6 |
Πg |
322 |
310 |
0.00 |
1.56 |
0.75 |
0.86 |
7 |
Πg |
66i |
64i |
0.00 |
55.27 |
0.75 |
0.86 |
7 |
Πg |
66i |
64i |
0.00 |
55.27 |
0.75 |
0.86 |
8 |
Πu |
204 |
196 |
0.14 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
204 |
196 |
0.14 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
91 |
88 |
0.00 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
91 |
88 |
0.00 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4450.3 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 4281.6 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
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.597 |
|
|
|
2 |
C |
0.597 |
|
|
|
3 |
C |
-0.358 |
|
|
|
4 |
C |
-0.358 |
|
|
|
5 |
F |
-0.239 |
|
|
|
6 |
F |
-0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
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 |
1.820 |
0.000 |
0.000 |
y |
0.000 |
1.820 |
0.000 |
z |
0.000 |
0.000 |
12.747 |
<r2> (average value of r
2) Å
2
<r2> |
254.319 |
(<r2>)1/2 |
15.947 |