Vibrational Frequencies calculated at B1B95/6-31G
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 |
910 |
867 |
145.07 |
|
|
|
2 |
A1 |
681 |
649 |
120.27 |
|
|
|
3 |
A1 |
632 |
602 |
102.96 |
|
|
|
4 |
A1 |
439 |
419 |
11.42 |
|
|
|
5 |
A1 |
296 |
283 |
35.69 |
|
|
|
6 |
A2 |
242 |
230 |
0.00 |
|
|
|
7 |
B1 |
1017 |
970 |
80.33 |
|
|
|
8 |
B1 |
390 |
372 |
53.41 |
|
|
|
9 |
B1 |
102 |
98 |
41.50 |
|
|
|
10 |
B2 |
636 |
607 |
159.76 |
|
|
|
11 |
B2 |
544 |
519 |
46.57 |
|
|
|
12 |
B2 |
320 |
306 |
1.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3104.0 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 2960.3 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Mg |
1.198 |
|
|
|
2 |
S |
1.381 |
|
|
|
3 |
O |
-0.753 |
|
|
|
4 |
O |
-0.753 |
|
|
|
5 |
O |
-0.537 |
|
|
|
6 |
O |
-0.537 |
|
|
|
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 |
-12.474 |
12.474 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.958 |
0.000 |
0.000 |
y |
0.000 |
-52.096 |
0.000 |
z |
0.000 |
0.000 |
-19.441 |
|
Traceless |
| x | y | z |
x |
-13.189 |
0.000 |
0.000 |
y |
0.000 |
-17.896 |
0.000 |
z |
0.000 |
0.000 |
31.086 |
|
Polar |
3z2-r2 | 62.171 |
x2-y2 | 3.138 |
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 |
6.665 |
0.000 |
0.000 |
y |
0.000 |
5.370 |
0.000 |
z |
0.000 |
0.000 |
11.264 |
<r2> (average value of r
2) Å
2
<r2> |
175.168 |
(<r2>)1/2 |
13.235 |