Vibrational Frequencies calculated at M06-2X/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
924 |
924 |
0.00 |
13.18 |
0.11 |
0.20 |
2 |
Ag |
454 |
454 |
0.00 |
0.59 |
0.75 |
0.86 |
3 |
B1u |
853 |
853 |
107.36 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
895 |
895 |
217.63 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
801 |
801 |
0.00 |
0.03 |
0.75 |
0.86 |
6 |
B3u |
300 |
300 |
75.38 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2113.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2113.2 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 M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.116 |
|
|
|
2 |
Li |
0.116 |
|
|
|
3 |
F |
-0.116 |
|
|
|
4 |
F |
-0.116 |
|
|
|
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 |
-15.652 |
0.000 |
0.000 |
y |
0.000 |
-8.083 |
0.000 |
z |
0.000 |
0.000 |
-19.330 |
|
Traceless |
| x | y | z |
x |
-1.946 |
0.000 |
0.000 |
y |
0.000 |
9.408 |
0.000 |
z |
0.000 |
0.000 |
-7.462 |
|
Polar |
3z2-r2 | -14.923 |
x2-y2 | -7.569 |
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 |
1.896 |
0.000 |
0.000 |
y |
0.000 |
4.367 |
0.000 |
z |
0.000 |
0.000 |
1.302 |
<r2> (average value of r
2) Å
2
<r2> |
40.814 |
(<r2>)1/2 |
6.389 |