Vibrational Frequencies calculated at HF/6-31G(2df,p)
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 |
1329 |
1203 |
321.74 |
|
|
|
2 |
A1 |
960 |
870 |
242.74 |
|
|
|
3 |
A1 |
840 |
761 |
122.99 |
|
|
|
4 |
A1 |
658 |
596 |
7.82 |
|
|
|
5 |
A1 |
440 |
398 |
72.91 |
|
|
|
6 |
A2 |
431 |
391 |
0.00 |
|
|
|
7 |
B1 |
1497 |
1356 |
340.51 |
|
|
|
8 |
B1 |
640 |
580 |
59.83 |
|
|
|
9 |
B1 |
112 |
102 |
44.91 |
|
|
|
10 |
B2 |
949 |
859 |
480.51 |
|
|
|
11 |
B2 |
729 |
660 |
6.04 |
|
|
|
12 |
B2 |
521 |
472 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4553.7 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 4123.3 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 HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
1.293 |
|
|
|
2 |
S |
0.941 |
|
|
|
3 |
O |
-0.673 |
|
|
|
4 |
O |
-0.673 |
|
|
|
5 |
O |
-0.444 |
|
|
|
6 |
O |
-0.444 |
|
|
|
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 |
-13.745 |
13.745 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.654 |
0.000 |
0.000 |
y |
0.000 |
-46.788 |
0.000 |
z |
0.000 |
0.000 |
-16.999 |
|
Traceless |
| x | y | z |
x |
-13.761 |
0.000 |
0.000 |
y |
0.000 |
-15.462 |
0.000 |
z |
0.000 |
0.000 |
29.223 |
|
Polar |
3z2-r2 | 58.445 |
x2-y2 | 1.134 |
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 |
4.688 |
0.000 |
0.000 |
y |
0.000 |
4.239 |
0.000 |
z |
0.000 |
0.000 |
5.831 |
<r2> (average value of r
2) Å
2
<r2> |
144.661 |
(<r2>)1/2 |
12.028 |