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 |
1080 |
1071 |
184.89 |
|
|
|
2 |
A1 |
702 |
696 |
95.33 |
|
|
|
3 |
A1 |
659 |
653 |
145.64 |
|
|
|
4 |
A1 |
521 |
517 |
16.01 |
|
|
|
5 |
A1 |
358 |
355 |
31.08 |
|
|
|
6 |
A2 |
290 |
287 |
0.00 |
|
|
|
7 |
B1 |
1247 |
1237 |
132.39 |
|
|
|
8 |
B1 |
461 |
458 |
17.59 |
|
|
|
9 |
B1 |
101 |
100 |
31.82 |
|
|
|
10 |
B2 |
683 |
678 |
171.46 |
|
|
|
11 |
B2 |
508 |
504 |
73.32 |
|
|
|
12 |
B2 |
412 |
409 |
4.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3510.4 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 3482.0 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
0.848 |
|
|
|
2 |
S |
1.315 |
|
|
|
3 |
O |
-0.629 |
|
|
|
4 |
O |
-0.629 |
|
|
|
5 |
O |
-0.452 |
|
|
|
6 |
O |
-0.452 |
|
|
|
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 |
-10.854 |
10.854 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.964 |
0.000 |
0.000 |
y |
0.000 |
-48.227 |
0.000 |
z |
0.000 |
0.000 |
-21.199 |
|
Traceless |
| x | y | z |
x |
-11.250 |
0.000 |
0.000 |
y |
0.000 |
-14.646 |
0.000 |
z |
0.000 |
0.000 |
25.896 |
|
Polar |
3z2-r2 | 51.793 |
x2-y2 | 2.264 |
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 |
6.606 |
0.000 |
0.000 |
y |
0.000 |
5.482 |
0.000 |
z |
0.000 |
0.000 |
11.224 |
<r2> (average value of r
2) Å
2
<r2> |
158.155 |
(<r2>)1/2 |
12.576 |