Vibrational Frequencies calculated at BLYP/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' |
3595 |
3595 |
71.28 |
85.80 |
0.26 |
0.41 |
2 |
A' |
1132 |
1132 |
40.81 |
9.07 |
0.57 |
0.72 |
3 |
A' |
779 |
779 |
49.72 |
15.78 |
0.23 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 2752.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2752.5 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 BLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.022 |
|
|
|
2 |
O |
-0.236 |
|
|
|
3 |
H |
0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.537 |
0.706 |
0.000 |
1.692 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.916 |
-2.582 |
0.000 |
y |
-2.582 |
-17.060 |
0.000 |
z |
0.000 |
0.000 |
-18.695 |
|
Traceless |
| x | y | z |
x |
-1.038 |
-2.582 |
0.000 |
y |
-2.582 |
1.746 |
0.000 |
z |
0.000 |
0.000 |
-0.707 |
|
Polar |
3z2-r2 | -1.415 |
x2-y2 | -1.856 |
xy | -2.582 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.600 |
-0.229 |
0.000 |
y |
-0.229 |
4.394 |
0.000 |
z |
0.000 |
0.000 |
2.262 |
<r2> (average value of r
2) Å
2
<r2> |
28.995 |
(<r2>)1/2 |
5.385 |