Vibrational Frequencies calculated at PBEPBEultrafine/6-31+G**
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 |
1101 |
1088 |
222.62 |
|
|
|
2 |
A1 |
708 |
700 |
195.03 |
|
|
|
3 |
A1 |
686 |
679 |
75.20 |
|
|
|
4 |
A1 |
529 |
523 |
13.14 |
|
|
|
5 |
A1 |
358 |
354 |
38.84 |
|
|
|
6 |
A2 |
309 |
305 |
0.00 |
|
|
|
7 |
B1 |
1262 |
1248 |
198.59 |
|
|
|
8 |
B1 |
476 |
470 |
22.96 |
|
|
|
9 |
B1 |
97 |
96 |
35.23 |
|
|
|
10 |
B2 |
695 |
687 |
262.74 |
|
|
|
11 |
B2 |
550 |
544 |
55.54 |
|
|
|
12 |
B2 |
423 |
418 |
1.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3596.7 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 3555.7 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 PBEPBEultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
0.844 |
|
|
|
2 |
S |
1.472 |
|
|
|
3 |
O |
-0.633 |
|
|
|
4 |
O |
-0.633 |
|
|
|
5 |
O |
-0.525 |
|
|
|
6 |
O |
-0.525 |
|
|
|
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 |
-11.891 |
11.891 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.288 |
0.000 |
0.000 |
y |
0.000 |
-49.295 |
0.000 |
z |
0.000 |
0.000 |
-20.641 |
|
Traceless |
| x | y | z |
x |
-12.320 |
0.000 |
0.000 |
y |
0.000 |
-15.330 |
0.000 |
z |
0.000 |
0.000 |
27.651 |
|
Polar |
3z2-r2 | 55.301 |
x2-y2 | 2.007 |
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 |
7.612 |
0.000 |
0.000 |
y |
0.000 |
6.505 |
0.000 |
z |
0.000 |
0.000 |
11.174 |
<r2> (average value of r
2) Å
2
<r2> |
157.294 |
(<r2>)1/2 |
12.542 |