Vibrational Frequencies calculated at B1B95/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 |
Σg |
2514 |
2406 |
0.00 |
605.90 |
0.26 |
0.42 |
2 |
Σg |
1467 |
1404 |
0.00 |
43.45 |
0.39 |
0.56 |
3 |
Σg |
571 |
547 |
0.00 |
7.92 |
0.19 |
0.32 |
4 |
Σu |
2411 |
2307 |
427.72 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
1112 |
1064 |
372.43 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
445 |
426 |
0.00 |
36.78 |
0.75 |
0.86 |
6 |
Πg |
445 |
426 |
0.00 |
36.78 |
0.75 |
0.86 |
7 |
Πg |
315 |
301 |
0.00 |
13.41 |
0.75 |
0.86 |
7 |
Πg |
315 |
301 |
0.00 |
13.41 |
0.75 |
0.86 |
8 |
Πu |
377 |
361 |
2.23 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
377 |
361 |
2.23 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
111 |
106 |
0.50 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
111 |
106 |
0.50 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5284.5 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 5056.8 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.082 |
|
|
|
2 |
C |
-0.082 |
|
|
|
3 |
C |
0.204 |
|
|
|
4 |
C |
0.204 |
|
|
|
5 |
F |
-0.122 |
|
|
|
6 |
F |
-0.122 |
|
|
|
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
Primitive |
| x | y | z |
x |
-31.171 |
0.000 |
0.000 |
y |
0.000 |
-31.171 |
0.000 |
z |
0.000 |
0.000 |
-29.073 |
|
Traceless |
| x | y | z |
x |
-1.049 |
0.000 |
0.000 |
y |
0.000 |
-1.049 |
0.000 |
z |
0.000 |
0.000 |
2.098 |
|
Polar |
3z2-r2 | 4.197 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.857 |
0.000 |
0.000 |
y |
0.000 |
2.857 |
0.000 |
z |
0.000 |
0.000 |
12.605 |
<r2> (average value of r
2) Å
2
<r2> |
245.126 |
(<r2>)1/2 |
15.657 |