Vibrational Frequencies calculated at mPW1PW91/6-31+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 |
A |
3824 |
3639 |
59.93 |
|
|
|
2 |
A |
1205 |
1147 |
186.16 |
|
|
|
3 |
A |
1144 |
1089 |
77.98 |
|
|
|
4 |
A |
808 |
769 |
116.18 |
|
|
|
5 |
A |
523 |
497 |
51.22 |
|
|
|
6 |
A |
423 |
403 |
26.17 |
|
|
|
7 |
A |
358 |
341 |
4.95 |
|
|
|
8 |
A |
252 |
240 |
100.21 |
|
|
|
9 |
B |
3820 |
3635 |
218.45 |
|
|
|
10 |
B |
1454 |
1383 |
317.79 |
|
|
|
11 |
B |
1158 |
1103 |
95.36 |
|
|
|
12 |
B |
866 |
825 |
354.24 |
|
|
|
13 |
B |
529 |
503 |
29.96 |
|
|
|
14 |
B |
473 |
450 |
50.78 |
|
|
|
15 |
B |
319 |
304 |
68.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8577.7 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8164.2 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.568 |
|
|
|
2 |
O |
-0.574 |
|
|
|
3 |
O |
-0.574 |
|
|
|
4 |
O |
-0.610 |
|
|
|
5 |
O |
-0.610 |
|
|
|
6 |
H |
0.401 |
|
|
|
7 |
H |
0.401 |
|
|
|
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 |
-3.211 |
3.211 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.654 |
5.688 |
0.000 |
y |
5.688 |
-37.225 |
0.000 |
z |
0.000 |
0.000 |
-34.953 |
|
Traceless |
| x | y | z |
x |
3.435 |
5.688 |
0.000 |
y |
5.688 |
-3.421 |
0.000 |
z |
0.000 |
0.000 |
-0.014 |
|
Polar |
3z2-r2 | -0.027 |
x2-y2 | 4.570 |
xy | 5.688 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
104.239 |
(<r2>)1/2 |
10.210 |