Vibrational Frequencies calculated at BLYP/6-311G**
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 |
1707 |
1700 |
290.81 |
|
|
|
2 |
A1 |
826 |
823 |
50.16 |
|
|
|
3 |
A1 |
771 |
768 |
1.65 |
|
|
|
4 |
A1 |
497 |
495 |
53.93 |
|
|
|
5 |
B1 |
741 |
738 |
5.24 |
|
|
|
6 |
B1 |
154 |
154 |
33.91 |
|
|
|
7 |
B2 |
760 |
757 |
486.34 |
|
|
|
8 |
B2 |
599 |
596 |
2.95 |
|
|
|
9 |
B2 |
316 |
315 |
73.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3184.9 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 3172.5 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.487 |
|
|
|
2 |
O |
-0.311 |
|
|
|
3 |
Mg |
0.795 |
|
|
|
4 |
O |
-0.486 |
|
|
|
5 |
O |
-0.486 |
|
|
|
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 |
10.304 |
10.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.816 |
0.000 |
0.000 |
y |
0.000 |
-37.161 |
0.000 |
z |
0.000 |
0.000 |
-18.323 |
|
Traceless |
| x | y | z |
x |
-0.074 |
0.000 |
0.000 |
y |
0.000 |
-14.092 |
0.000 |
z |
0.000 |
0.000 |
14.166 |
|
Polar |
3z2-r2 | 28.332 |
x2-y2 | 9.345 |
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 |
3.910 |
0.000 |
0.000 |
y |
0.000 |
5.304 |
0.000 |
z |
0.000 |
0.000 |
11.142 |
<r2> (average value of r
2) Å
2
<r2> |
101.074 |
(<r2>)1/2 |
10.054 |