Vibrational Frequencies calculated at HSEh1PBE/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 |
A1 |
3000 |
2870 |
76.80 |
|
|
|
2 |
A1 |
1139 |
1090 |
4.90 |
|
|
|
3 |
A1 |
657 |
628 |
12.79 |
|
|
|
4 |
E |
3096 |
2962 |
46.63 |
|
|
|
4 |
E |
3096 |
2962 |
46.66 |
|
|
|
5 |
E |
1502 |
1437 |
3.48 |
|
|
|
5 |
E |
1502 |
1437 |
3.47 |
|
|
|
6 |
E |
538 |
515 |
251.95 |
|
|
|
6 |
E |
538 |
515 |
251.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7534.0 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7207.0 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 HSEh1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.414 |
|
|
|
2 |
C |
-0.797 |
|
|
|
3 |
H |
0.128 |
|
|
|
4 |
H |
0.128 |
|
|
|
5 |
H |
0.128 |
|
|
|
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 |
-4.995 |
4.995 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.649 |
0.000 |
0.000 |
y |
0.000 |
-11.649 |
0.000 |
z |
0.000 |
0.000 |
-1.877 |
|
Traceless |
| x | y | z |
x |
-4.886 |
0.000 |
0.000 |
y |
0.000 |
-4.886 |
0.000 |
z |
0.000 |
0.000 |
9.772 |
|
Polar |
3z2-r2 | 19.545 |
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 |
4.371 |
0.000 |
0.000 |
y |
0.000 |
4.370 |
0.001 |
z |
0.000 |
0.001 |
6.171 |
<r2> (average value of r
2) Å
2
<r2> |
18.708 |
(<r2>)1/2 |
4.325 |