Vibrational Frequencies calculated at BLYP/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 |
843 |
836 |
98.43 |
|
|
|
2 |
A1 |
628 |
623 |
41.64 |
|
|
|
3 |
A1 |
515 |
511 |
133.33 |
|
|
|
4 |
A1 |
389 |
386 |
26.19 |
|
|
|
5 |
A1 |
276 |
274 |
19.96 |
|
|
|
6 |
A2 |
202 |
201 |
0.00 |
|
|
|
7 |
B1 |
948 |
940 |
57.59 |
|
|
|
8 |
B1 |
325 |
323 |
26.34 |
|
|
|
9 |
B1 |
110 |
109 |
32.42 |
|
|
|
10 |
B2 |
611 |
607 |
48.38 |
|
|
|
11 |
B2 |
393 |
390 |
88.25 |
|
|
|
12 |
B2 |
286 |
283 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2762.8 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2741.8 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
0.998 |
|
|
|
2 |
S |
1.177 |
|
|
|
3 |
O |
-0.631 |
|
|
|
4 |
O |
-0.631 |
|
|
|
5 |
O |
-0.457 |
|
|
|
6 |
O |
-0.457 |
|
|
|
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 |
-10.116 |
10.116 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.452 |
0.000 |
0.000 |
y |
0.000 |
-52.248 |
0.000 |
z |
0.000 |
0.000 |
-22.902 |
|
Traceless |
| x | y | z |
x |
-10.877 |
0.000 |
0.000 |
y |
0.000 |
-16.571 |
0.000 |
z |
0.000 |
0.000 |
27.448 |
|
Polar |
3z2-r2 | 54.896 |
x2-y2 | 3.796 |
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 |
7.878 |
0.000 |
0.000 |
y |
0.000 |
6.478 |
0.000 |
z |
0.000 |
0.000 |
14.147 |
<r2> (average value of r
2) Å
2
<r2> |
183.798 |
(<r2>)1/2 |
13.557 |