Vibrational Frequencies calculated at mPW1PW91/6-31G(2df,p)
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 |
809 |
772 |
0.00 |
14.08 |
0.02 |
0.04 |
2 |
Ag |
275 |
262 |
0.00 |
12.94 |
0.06 |
0.12 |
3 |
B1u |
481 |
459 |
212.64 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
196 |
187 |
90.02 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
448 |
428 |
0.00 |
5.55 |
0.75 |
0.86 |
6 |
B3u |
43 |
41 |
78.54 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1125.8 cm
-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 1074.8 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 mPW1PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
K |
0.615 |
|
|
|
2 |
K |
0.615 |
|
|
|
3 |
O |
-0.615 |
|
|
|
4 |
O |
-0.615 |
|
|
|
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 |
-34.044 |
0.000 |
0.000 |
y |
0.000 |
-38.731 |
0.000 |
z |
0.000 |
0.000 |
-0.283 |
|
Traceless |
| x | y | z |
x |
-14.537 |
0.000 |
0.000 |
y |
0.000 |
-21.567 |
0.000 |
z |
0.000 |
0.000 |
36.105 |
|
Polar |
3z2-r2 | 72.210 |
x2-y2 | 4.687 |
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 |
4.476 |
0.000 |
0.000 |
y |
0.000 |
5.521 |
0.000 |
z |
0.000 |
0.000 |
9.002 |
<r2> (average value of r
2) Å
2
<r2> |
208.079 |
(<r2>)1/2 |
14.425 |