Vibrational Frequencies calculated at BLYP/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 |
1052 |
1053 |
176.37 |
|
|
|
2 |
A1 |
697 |
698 |
71.55 |
|
|
|
3 |
A1 |
631 |
632 |
152.69 |
|
|
|
4 |
A1 |
498 |
499 |
15.84 |
|
|
|
5 |
A1 |
344 |
344 |
28.96 |
|
|
|
6 |
A2 |
282 |
283 |
0.00 |
|
|
|
7 |
B1 |
1212 |
1214 |
127.52 |
|
|
|
8 |
B1 |
439 |
439 |
17.99 |
|
|
|
9 |
B1 |
103 |
103 |
31.06 |
|
|
|
10 |
B2 |
673 |
674 |
132.66 |
|
|
|
11 |
B2 |
483 |
484 |
96.22 |
|
|
|
12 |
B2 |
404 |
405 |
3.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3407.9 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 3413.4 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
0.712 |
|
|
|
2 |
S |
1.017 |
|
|
|
3 |
O |
-0.492 |
|
|
|
4 |
O |
-0.492 |
|
|
|
5 |
O |
-0.373 |
|
|
|
6 |
O |
-0.373 |
|
|
|
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 |
-10.290 |
10.290 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.966 |
0.000 |
0.000 |
y |
0.000 |
-48.591 |
0.000 |
z |
0.000 |
0.000 |
-21.439 |
|
Traceless |
| x | y | z |
x |
-10.951 |
0.000 |
0.000 |
y |
0.000 |
-14.888 |
0.000 |
z |
0.000 |
0.000 |
25.839 |
|
Polar |
3z2-r2 | 51.679 |
x2-y2 | 2.625 |
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 |
6.701 |
0.000 |
0.000 |
y |
0.000 |
5.535 |
0.000 |
z |
0.000 |
0.000 |
11.682 |
<r2> (average value of r
2) Å
2
<r2> |
161.002 |
(<r2>)1/2 |
12.689 |