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 |
A1 |
1704 |
1694 |
340.15 |
|
|
|
2 |
A1 |
860 |
855 |
54.16 |
|
|
|
3 |
A1 |
778 |
773 |
3.33 |
|
|
|
4 |
A1 |
502 |
499 |
69.17 |
|
|
|
5 |
B1 |
750 |
746 |
4.37 |
|
|
|
6 |
B1 |
161 |
161 |
34.88 |
|
|
|
7 |
B2 |
895 |
890 |
555.47 |
|
|
|
8 |
B2 |
622 |
618 |
5.74 |
|
|
|
9 |
B2 |
409 |
407 |
7.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3340.8 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 3320.5 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 PBEPBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.721 |
|
|
|
2 |
O |
-0.514 |
|
|
|
3 |
Mg |
1.269 |
|
|
|
4 |
O |
-0.738 |
|
|
|
5 |
O |
-0.738 |
|
|
|
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 |
11.001 |
11.001 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.332 |
0.000 |
0.000 |
y |
0.000 |
-37.369 |
0.000 |
z |
0.000 |
0.000 |
-18.543 |
|
Traceless |
| x | y | z |
x |
-0.376 |
0.000 |
0.000 |
y |
0.000 |
-13.931 |
0.000 |
z |
0.000 |
0.000 |
14.307 |
|
Polar |
3z2-r2 | 28.615 |
x2-y2 | 9.036 |
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 |
4.922 |
0.000 |
0.000 |
y |
0.000 |
6.367 |
0.000 |
z |
0.000 |
0.000 |
11.760 |
<r2> (average value of r
2) Å
2
<r2> |
100.283 |
(<r2>)1/2 |
10.014 |