Vibrational Frequencies calculated at B1B95/aug-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 |
1145 |
1097 |
252.48 |
|
|
|
2 |
A1 |
780 |
747 |
236.11 |
|
|
|
3 |
A1 |
733 |
702 |
57.19 |
|
|
|
4 |
A1 |
553 |
529 |
11.33 |
|
|
|
5 |
A1 |
370 |
354 |
51.53 |
|
|
|
6 |
A2 |
335 |
321 |
0.00 |
|
|
|
7 |
B1 |
1299 |
1244 |
239.90 |
|
|
|
8 |
B1 |
511 |
489 |
36.22 |
|
|
|
9 |
B1 |
94 |
90 |
39.95 |
|
|
|
10 |
B2 |
775 |
742 |
372.41 |
|
|
|
11 |
B2 |
615 |
589 |
1.53 |
|
|
|
12 |
B2 |
435 |
417 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3821.3 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 3660.5 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
1.256 |
|
|
|
2 |
S |
2.269 |
|
|
|
3 |
O |
-0.974 |
|
|
|
4 |
O |
-0.974 |
|
|
|
5 |
O |
-0.789 |
|
|
|
6 |
O |
-0.789 |
|
|
|
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 |
-12.670 |
12.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.997 |
0.000 |
0.000 |
y |
0.000 |
-48.257 |
0.000 |
z |
0.000 |
0.000 |
-19.195 |
|
Traceless |
| x | y | z |
x |
-13.271 |
0.000 |
0.000 |
y |
0.000 |
-15.161 |
0.000 |
z |
0.000 |
0.000 |
28.432 |
|
Polar |
3z2-r2 | 56.865 |
x2-y2 | 1.260 |
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 |
6.912 |
0.000 |
0.000 |
y |
0.000 |
6.144 |
0.000 |
z |
0.000 |
0.000 |
9.325 |
<r2> (average value of r
2) Å
2
<r2> |
153.543 |
(<r2>)1/2 |
12.391 |