Vibrational Frequencies calculated at B3LYP/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 |
A |
3754 |
3622 |
115.63 |
|
|
|
2 |
A |
1306 |
1260 |
114.66 |
|
|
|
3 |
A |
1119 |
1080 |
73.85 |
|
|
|
4 |
A |
1093 |
1055 |
62.43 |
|
|
|
5 |
A |
750 |
724 |
135.78 |
|
|
|
6 |
A |
521 |
503 |
25.93 |
|
|
|
7 |
A |
420 |
406 |
9.80 |
|
|
|
8 |
A |
413 |
399 |
31.38 |
|
|
|
9 |
A |
271 |
262 |
84.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4823.4 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4654.6 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.435 |
|
|
|
2 |
O |
-0.324 |
|
|
|
3 |
O |
-0.241 |
|
|
|
4 |
O |
-0.206 |
|
|
|
5 |
H |
0.336 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.495 |
-0.114 |
0.824 |
2.630 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
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> |
73.742 |
(<r2>)1/2 |
8.587 |