Vibrational Frequencies calculated at BLYP/cc-pV(T+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1090 |
1085 |
23.31 |
22.48 |
0.19 |
0.31 |
2 |
A1 |
488 |
486 |
24.26 |
3.70 |
0.68 |
0.81 |
3 |
B2 |
1286 |
1281 |
164.50 |
9.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1431.8 cm
-1
Scaled (by 0.9958) Zero Point Vibrational Energy (zpe) 1425.8 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 BLYP/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.642 |
|
|
|
2 |
O |
-0.321 |
|
|
|
3 |
O |
-0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.628 |
1.628 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.842 |
0.000 |
0.000 |
y |
0.000 |
-26.726 |
0.000 |
z |
0.000 |
0.000 |
-22.547 |
|
Traceless |
| x | y | z |
x |
3.794 |
0.000 |
0.000 |
y |
0.000 |
-5.031 |
0.000 |
z |
0.000 |
0.000 |
1.237 |
|
Polar |
3z2-r2 | 2.475 |
x2-y2 | 5.883 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.270 |
0.000 |
0.000 |
y |
0.000 |
4.636 |
0.000 |
z |
0.000 |
0.000 |
2.833 |
<r2> (average value of r
2) Å
2
<r2> |
44.400 |
(<r2>)1/2 |
6.663 |