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 |
3645 |
3645 |
52.90 |
|
|
|
2 |
A |
2505 |
2505 |
23.38 |
|
|
|
3 |
A |
1166 |
1166 |
36.86 |
|
|
|
4 |
A |
973 |
973 |
0.63 |
|
|
|
5 |
A |
704 |
704 |
49.78 |
|
|
|
6 |
A |
468 |
468 |
71.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4730.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4730.1 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 BLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.007 |
|
|
|
2 |
O |
-0.314 |
|
|
|
3 |
H |
0.105 |
|
|
|
4 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.006 |
0.751 |
1.456 |
1.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.990 |
-0.955 |
2.480 |
y |
-0.955 |
-18.639 |
0.043 |
z |
2.480 |
0.043 |
-20.071 |
|
Traceless |
| x | y | z |
x |
1.365 |
-0.955 |
2.480 |
y |
-0.955 |
0.392 |
0.043 |
z |
2.480 |
0.043 |
-1.757 |
|
Polar |
3z2-r2 | -3.513 |
x2-y2 | 0.649 |
xy | -0.955 |
xz | 2.480 |
yz | 0.043 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.320 |
-0.197 |
0.083 |
y |
-0.197 |
3.398 |
0.002 |
z |
0.083 |
0.002 |
2.813 |
<r2> (average value of r
2) Å
2
<r2> |
32.446 |
(<r2>)1/2 |
5.696 |