Vibrational Frequencies calculated at B2PLYP/daug-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' |
1128 |
1128 |
123.33 |
26.04 |
0.40 |
0.58 |
2 |
A' |
663 |
663 |
40.12 |
32.12 |
0.10 |
0.18 |
3 |
A' |
371 |
371 |
6.78 |
5.97 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 1081.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1081.1 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 B2PLYP/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.679 |
|
|
|
2 |
S |
0.966 |
|
|
|
3 |
S |
-0.287 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.479 |
0.204 |
0.000 |
1.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.628 |
-0.740 |
0.006 |
y |
-0.740 |
-30.177 |
0.005 |
z |
0.006 |
0.005 |
-29.485 |
|
Traceless |
| x | y | z |
x |
-4.798 |
-0.740 |
0.006 |
y |
-0.740 |
1.880 |
0.005 |
z |
0.006 |
0.005 |
2.918 |
|
Polar |
3z2-r2 | 5.835 |
x2-y2 | -4.452 |
xy | -0.740 |
xz | 0.006 |
yz | 0.005 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.495 |
2.150 |
-0.002 |
y |
2.150 |
8.301 |
-0.001 |
z |
-0.002 |
-0.001 |
4.769 |
<r2> (average value of r
2) Å
2
<r2> |
77.189 |
(<r2>)1/2 |
8.786 |