Vibrational Frequencies calculated at B97D3/cc-pVQZ
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' |
3659 |
3659 |
77.76 |
88.05 |
0.23 |
0.37 |
2 |
A' |
1154 |
1154 |
42.29 |
7.83 |
0.42 |
0.59 |
3 |
A' |
804 |
804 |
51.50 |
14.26 |
0.24 |
0.39 |
Unscaled Zero Point Vibrational Energy (zpe) 2808.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2808.7 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 B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.073 |
|
|
|
2 |
O |
-0.340 |
|
|
|
3 |
H |
0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.468 |
0.787 |
0.000 |
1.666 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.766 |
-2.547 |
0.000 |
y |
-2.547 |
-16.934 |
0.000 |
z |
0.000 |
0.000 |
-18.512 |
|
Traceless |
| x | y | z |
x |
-1.043 |
-2.547 |
0.000 |
y |
-2.547 |
1.705 |
0.000 |
z |
0.000 |
0.000 |
-0.662 |
|
Polar |
3z2-r2 | -1.325 |
x2-y2 | -1.832 |
xy | -2.547 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.183 |
-0.203 |
0.000 |
y |
-0.203 |
4.557 |
0.000 |
z |
0.000 |
0.000 |
2.783 |
<r2> (average value of r
2) Å
2
<r2> |
28.615 |
(<r2>)1/2 |
5.349 |