Vibrational Frequencies calculated at PBEPBE/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 |
Σ |
3892 |
3869 |
34.02 |
|
|
|
2 |
Σ |
919 |
913 |
169.24 |
|
|
|
3 |
Π |
297 |
295 |
85.67 |
|
|
|
3 |
Π |
297 |
295 |
85.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2701.8 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 2685.3 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.385 |
|
|
|
2 |
Li |
0.382 |
|
|
|
3 |
H |
0.003 |
|
|
|
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 |
-4.455 |
4.455 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.297 |
0.000 |
0.000 |
y |
0.000 |
-10.297 |
0.000 |
z |
0.000 |
0.000 |
1.183 |
|
Traceless |
| x | y | z |
x |
-5.740 |
0.000 |
0.000 |
y |
0.000 |
-5.740 |
0.000 |
z |
0.000 |
0.000 |
11.480 |
|
Polar |
3z2-r2 | 22.960 |
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 |
3.194 |
0.000 |
0.000 |
y |
0.000 |
3.194 |
0.000 |
z |
0.000 |
0.000 |
3.225 |
<r2> (average value of r
2) Å
2
<r2> |
11.457 |
(<r2>)1/2 |
3.385 |