Vibrational Frequencies calculated at wB97X-D/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 |
1817 |
1740 |
562.74 |
|
|
|
2 |
A1 |
946 |
906 |
89.84 |
|
|
|
3 |
A1 |
836 |
800 |
22.56 |
|
|
|
4 |
A1 |
538 |
515 |
112.62 |
|
|
|
5 |
B1 |
825 |
790 |
17.23 |
|
|
|
6 |
B1 |
171 |
163 |
46.45 |
|
|
|
7 |
B2 |
1101 |
1054 |
608.33 |
|
|
|
8 |
B2 |
692 |
663 |
0.22 |
|
|
|
9 |
B2 |
498 |
476 |
8.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3711.0 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 3552.5 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 wB97X-D/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.792 |
|
|
|
2 |
O |
-0.511 |
|
|
|
3 |
Mg |
1.365 |
|
|
|
4 |
O |
-0.823 |
|
|
|
5 |
O |
-0.823 |
|
|
|
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 |
12.461 |
12.461 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.589 |
0.000 |
0.000 |
y |
0.000 |
-37.456 |
0.000 |
z |
0.000 |
0.000 |
-16.356 |
|
Traceless |
| x | y | z |
x |
-0.684 |
0.000 |
0.000 |
y |
0.000 |
-15.483 |
0.000 |
z |
0.000 |
0.000 |
16.166 |
|
Polar |
3z2-r2 | 32.333 |
x2-y2 | 9.866 |
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 |
4.223 |
0.000 |
0.000 |
y |
0.000 |
5.126 |
0.000 |
z |
0.000 |
0.000 |
8.483 |
<r2> (average value of r
2) Å
2
<r2> |
97.797 |
(<r2>)1/2 |
9.889 |