Vibrational Frequencies calculated at B3LYP/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 |
1124 |
1090 |
222.75 |
|
|
|
2 |
A1 |
739 |
716 |
187.61 |
|
|
|
3 |
A1 |
718 |
697 |
87.67 |
|
|
|
4 |
A1 |
545 |
528 |
8.98 |
|
|
|
5 |
A1 |
368 |
357 |
40.95 |
|
|
|
6 |
A2 |
327 |
317 |
0.00 |
|
|
|
7 |
B1 |
1290 |
1251 |
190.06 |
|
|
|
8 |
B1 |
495 |
480 |
34.32 |
|
|
|
9 |
B1 |
109 |
106 |
37.37 |
|
|
|
10 |
B2 |
729 |
707 |
258.74 |
|
|
|
11 |
B2 |
581 |
563 |
51.90 |
|
|
|
12 |
B2 |
437 |
424 |
3.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3730.3 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 3618.4 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
0.827 |
|
|
|
2 |
S |
1.127 |
|
|
|
3 |
O |
-0.554 |
|
|
|
4 |
O |
-0.554 |
|
|
|
5 |
O |
-0.423 |
|
|
|
6 |
O |
-0.423 |
|
|
|
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 |
-11.537 |
11.537 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.003 |
0.000 |
0.000 |
y |
0.000 |
-48.363 |
0.000 |
z |
0.000 |
0.000 |
-19.604 |
|
Traceless |
| x | y | z |
x |
-12.020 |
0.000 |
0.000 |
y |
0.000 |
-15.559 |
0.000 |
z |
0.000 |
0.000 |
27.579 |
|
Polar |
3z2-r2 | 55.158 |
x2-y2 | 2.359 |
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 |
5.810 |
0.000 |
0.000 |
y |
0.000 |
4.804 |
0.000 |
z |
0.000 |
0.000 |
9.558 |
<r2> (average value of r
2) Å
2
<r2> |
156.293 |
(<r2>)1/2 |
12.502 |