Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
1160 |
1160 |
124.88 |
24.88 |
0.40 |
0.57 |
2 |
A' |
677 |
677 |
42.59 |
24.10 |
0.20 |
0.33 |
3 |
A' |
380 |
380 |
7.50 |
7.87 |
0.58 |
0.73 |
Unscaled Zero Point Vibrational Energy (zpe) 1107.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1107.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.343 |
|
|
|
2 |
S |
0.454 |
|
|
|
3 |
S |
-0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.466 |
0.210 |
0.000 |
1.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.192 |
-0.831 |
0.004 |
y |
-0.831 |
-29.907 |
0.002 |
z |
0.004 |
0.002 |
-29.006 |
|
Traceless |
| x | y | z |
x |
-4.735 |
-0.831 |
0.004 |
y |
-0.831 |
1.692 |
0.002 |
z |
0.004 |
0.002 |
3.043 |
|
Polar |
3z2-r2 | 6.087 |
x2-y2 | -4.285 |
xy | -0.831 |
xz | 0.004 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.050 |
2.327 |
-0.000 |
y |
2.327 |
7.292 |
0.000 |
z |
-0.000 |
0.000 |
3.295 |
<r2> (average value of r
2) Å
2
<r2> |
76.142 |
(<r2>)1/2 |
8.726 |