Vibrational Frequencies calculated at wB97X-D/aug-cc-pVDZ
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 |
2531 |
2423 |
0.00 |
661.41 |
0.23 |
0.37 |
2 |
Σg |
1444 |
1383 |
0.00 |
48.55 |
0.44 |
0.61 |
3 |
Σg |
563 |
539 |
0.00 |
8.37 |
0.12 |
0.22 |
4 |
Σu |
2410 |
2307 |
399.62 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
1092 |
1046 |
346.62 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
322 |
309 |
0.00 |
15.89 |
0.75 |
0.86 |
6 |
Πg |
322 |
309 |
0.00 |
15.89 |
0.75 |
0.86 |
7 |
Πg |
217 |
208 |
0.00 |
13.70 |
0.75 |
0.86 |
7 |
Πg |
217 |
208 |
0.00 |
13.70 |
0.75 |
0.86 |
8 |
Πu |
375 |
359 |
0.84 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
375 |
359 |
0.84 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
100 |
96 |
0.59 |
0.00 |
0.00 |
0.00 |
9 |
Πu |
100 |
96 |
0.59 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5035.4 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 4820.4 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 wB97X-D/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.088 |
|
|
|
2 |
C |
1.088 |
|
|
|
3 |
C |
-0.637 |
|
|
|
4 |
C |
-0.637 |
|
|
|
5 |
F |
-0.451 |
|
|
|
6 |
F |
-0.451 |
|
|
|
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 |
-31.444 |
0.000 |
0.000 |
y |
0.000 |
-31.444 |
0.000 |
z |
0.000 |
0.000 |
-28.612 |
|
Traceless |
| x | y | z |
x |
-1.416 |
0.000 |
0.000 |
y |
0.000 |
-1.416 |
0.000 |
z |
0.000 |
0.000 |
2.831 |
|
Polar |
3z2-r2 | 5.663 |
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 |
4.403 |
0.000 |
0.000 |
y |
0.000 |
4.403 |
0.000 |
z |
0.000 |
0.000 |
13.006 |
<r2> (average value of r
2) Å
2
<r2> |
248.890 |
(<r2>)1/2 |
15.776 |