Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
3335 |
2942 |
9.01 |
|
|
|
2 |
A1 |
1357 |
1197 |
51.22 |
|
|
|
3 |
A1 |
660 |
582 |
3.69 |
|
|
|
4 |
E |
3486 |
3075 |
4.95 |
|
|
|
4 |
E |
3486 |
3075 |
4.95 |
|
|
|
5 |
E |
1710 |
1508 |
14.32 |
|
|
|
5 |
E |
1710 |
1508 |
14.33 |
|
|
|
6 |
E |
618 |
545 |
335.37 |
|
|
|
6 |
E |
618 |
545 |
335.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8489.7 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 7488.8 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 PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.126 |
|
|
|
2 |
C |
-0.290 |
|
|
|
3 |
H |
0.055 |
|
|
|
4 |
H |
0.055 |
|
|
|
5 |
H |
0.055 |
|
|
|
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 |
-3.731 |
3.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.310 |
0.000 |
0.000 |
y |
0.000 |
-11.310 |
0.000 |
z |
0.000 |
0.000 |
-0.523 |
|
Traceless |
| x | y | z |
x |
-5.394 |
0.000 |
0.000 |
y |
0.000 |
-5.394 |
0.000 |
z |
0.000 |
0.000 |
10.787 |
|
Polar |
3z2-r2 | 21.575 |
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 |
3.632 |
0.000 |
0.000 |
y |
0.000 |
3.633 |
0.000 |
z |
0.000 |
0.000 |
4.573 |
<r2> (average value of r
2) Å
2
<r2> |
18.598 |
(<r2>)1/2 |
4.313 |