Vibrational Frequencies calculated at B3PW91/TZVP
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 |
1152 |
1111 |
254.76 |
|
|
|
2 |
A1 |
769 |
741 |
281.17 |
|
|
|
3 |
A1 |
715 |
690 |
23.34 |
|
|
|
4 |
A1 |
553 |
533 |
9.28 |
|
|
|
5 |
A1 |
369 |
356 |
52.90 |
|
|
|
6 |
A2 |
346 |
334 |
0.00 |
|
|
|
7 |
B1 |
1320 |
1273 |
279.28 |
|
|
|
8 |
B1 |
526 |
507 |
48.85 |
|
|
|
9 |
B1 |
106 |
102 |
44.91 |
|
|
|
10 |
B2 |
743 |
716 |
376.15 |
|
|
|
11 |
B2 |
602 |
580 |
7.67 |
|
|
|
12 |
B2 |
441 |
426 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3821.1 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 3684.7 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
1.425 |
|
|
|
2 |
S |
0.764 |
|
|
|
3 |
O |
-0.731 |
|
|
|
4 |
O |
-0.731 |
|
|
|
5 |
O |
-0.363 |
|
|
|
6 |
O |
-0.363 |
|
|
|
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 |
-13.201 |
13.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.934 |
0.000 |
0.000 |
y |
0.000 |
-49.465 |
0.000 |
z |
0.000 |
0.000 |
-18.209 |
|
Traceless |
| x | y | z |
x |
-13.097 |
0.000 |
0.000 |
y |
0.000 |
-16.894 |
0.000 |
z |
0.000 |
0.000 |
29.990 |
|
Polar |
3z2-r2 | 59.981 |
x2-y2 | 2.531 |
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 |
5.647 |
0.000 |
0.000 |
y |
0.000 |
4.839 |
0.000 |
z |
0.000 |
0.000 |
8.669 |
<r2> (average value of r
2) Å
2
<r2> |
154.599 |
(<r2>)1/2 |
12.434 |