Vibrational Frequencies calculated at wB97X-D/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 |
1805 |
1805 |
432.81 |
|
|
|
2 |
A1 |
889 |
889 |
81.27 |
|
|
|
3 |
A1 |
787 |
787 |
10.36 |
|
|
|
4 |
A1 |
520 |
520 |
92.69 |
|
|
|
5 |
B1 |
760 |
760 |
26.19 |
|
|
|
6 |
B1 |
166 |
166 |
56.31 |
|
|
|
7 |
B2 |
969 |
969 |
486.49 |
|
|
|
8 |
B2 |
652 |
652 |
1.59 |
|
|
|
9 |
B2 |
468 |
468 |
4.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3508.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3508.0 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 wB97X-D/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.685 |
|
|
|
2 |
O |
-0.441 |
|
|
|
3 |
Mg |
1.216 |
|
|
|
4 |
O |
-0.730 |
|
|
|
5 |
O |
-0.730 |
|
|
|
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 |
12.531 |
12.531 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.278 |
0.000 |
0.000 |
y |
0.000 |
-38.890 |
0.000 |
z |
0.000 |
0.000 |
-15.783 |
|
Traceless |
| x | y | z |
x |
0.059 |
0.000 |
0.000 |
y |
0.000 |
-17.359 |
0.000 |
z |
0.000 |
0.000 |
17.301 |
|
Polar |
3z2-r2 | 34.601 |
x2-y2 | 11.612 |
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 |
2.899 |
0.000 |
0.000 |
y |
0.000 |
3.637 |
0.000 |
z |
0.000 |
0.000 |
8.841 |
<r2> (average value of r
2) Å
2
<r2> |
101.853 |
(<r2>)1/2 |
10.092 |