Vibrational Frequencies calculated at wB97X-D/CEP-121G*
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 |
1799 |
1799 |
522.95 |
|
|
|
2 |
A1 |
930 |
930 |
88.79 |
|
|
|
3 |
A1 |
813 |
813 |
12.34 |
|
|
|
4 |
A1 |
524 |
524 |
101.52 |
|
|
|
5 |
B1 |
804 |
804 |
20.58 |
|
|
|
6 |
B1 |
165 |
165 |
48.71 |
|
|
|
7 |
B2 |
1062 |
1062 |
599.73 |
|
|
|
8 |
B2 |
676 |
676 |
0.01 |
|
|
|
9 |
B2 |
490 |
490 |
4.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3630.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3630.8 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 wB97X-D/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.509 |
|
|
|
2 |
O |
-0.300 |
|
|
|
3 |
Mg |
1.024 |
|
|
|
4 |
O |
-0.617 |
|
|
|
5 |
O |
-0.617 |
|
|
|
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 |
12.181 |
12.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.297 |
0.000 |
0.000 |
y |
0.000 |
-35.546 |
0.000 |
z |
0.000 |
0.000 |
-13.947 |
|
Traceless |
| x | y | z |
x |
-0.551 |
0.000 |
0.000 |
y |
0.000 |
-15.924 |
0.000 |
z |
0.000 |
0.000 |
16.474 |
|
Polar |
3z2-r2 | 32.948 |
x2-y2 | 10.249 |
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 |
3.464 |
0.000 |
0.000 |
y |
0.000 |
4.216 |
0.000 |
z |
0.000 |
0.000 |
8.455 |
<r2> (average value of r
2) Å
2
<r2> |
59.898 |
(<r2>)1/2 |
7.739 |