Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
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' |
3755 |
3755 |
93.90 |
78.97 |
0.25 |
0.40 |
2 |
A' |
1172 |
1172 |
47.60 |
6.82 |
0.59 |
0.74 |
3 |
A' |
843 |
843 |
67.53 |
15.17 |
0.24 |
0.38 |
Unscaled Zero Point Vibrational Energy (zpe) 2885.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2885.1 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 B3LYPultrafine/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.040 |
|
|
|
2 |
O |
-0.259 |
|
|
|
3 |
H |
0.219 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.558 |
0.669 |
0.000 |
1.695 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.826 |
-2.614 |
0.000 |
y |
-2.614 |
-17.031 |
0.000 |
z |
0.000 |
0.000 |
-18.546 |
|
Traceless |
| x | y | z |
x |
-1.037 |
-2.614 |
0.000 |
y |
-2.614 |
1.654 |
0.000 |
z |
0.000 |
0.000 |
-0.617 |
|
Polar |
3z2-r2 | -1.234 |
x2-y2 | -1.794 |
xy | -2.614 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.533 |
-0.212 |
0.000 |
y |
-0.212 |
4.184 |
0.000 |
z |
0.000 |
0.000 |
2.236 |
<r2> (average value of r
2) Å
2
<r2> |
28.390 |
(<r2>)1/2 |
5.328 |