Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ
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' |
3763 |
3609 |
105.53 |
93.36 |
0.18 |
0.30 |
2 |
A' |
1175 |
1127 |
47.51 |
6.28 |
0.36 |
0.53 |
3 |
A' |
844 |
810 |
69.02 |
16.03 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 2891.1 cm
-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 2772.9 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.191 |
|
|
|
2 |
O |
-0.412 |
|
|
|
3 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.459 |
0.670 |
0.000 |
1.606 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.074 |
-2.655 |
0.000 |
y |
-2.655 |
-17.376 |
0.006 |
z |
0.000 |
0.006 |
-18.850 |
|
Traceless |
| x | y | z |
x |
-0.961 |
-2.655 |
0.000 |
y |
-2.655 |
1.586 |
0.006 |
z |
0.000 |
0.006 |
-0.625 |
|
Polar |
3z2-r2 | -1.250 |
x2-y2 | -1.698 |
xy | -2.655 |
xz | 0.000 |
yz | 0.006 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.879 |
-0.163 |
-0.000 |
y |
-0.163 |
4.877 |
-0.002 |
z |
-0.000 |
-0.002 |
3.332 |
<r2> (average value of r
2) Å
2
<r2> |
28.652 |
(<r2>)1/2 |
5.353 |