Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3825 |
3677 |
68.13 |
|
|
|
2 |
A |
2622 |
2520 |
20.19 |
|
|
|
3 |
A |
1229 |
1181 |
39.84 |
|
|
|
4 |
A |
1023 |
984 |
2.32 |
|
|
|
5 |
A |
789 |
758 |
50.78 |
|
|
|
6 |
A |
514 |
495 |
78.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5000.3 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 4807.3 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.075 |
|
|
|
2 |
O |
-0.416 |
|
|
|
3 |
H |
0.154 |
|
|
|
4 |
H |
0.337 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.221 |
0.847 |
1.414 |
1.663 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.379 |
-1.065 |
2.395 |
y |
-1.065 |
-18.116 |
0.056 |
z |
2.395 |
0.056 |
-19.614 |
|
Traceless |
| x | y | z |
x |
1.486 |
-1.065 |
2.395 |
y |
-1.065 |
0.380 |
0.056 |
z |
2.395 |
0.056 |
-1.866 |
|
Polar |
3z2-r2 | -3.733 |
x2-y2 | 0.737 |
xy | -1.065 |
xz | 2.395 |
yz | 0.056 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.738 |
-0.226 |
0.133 |
y |
-0.226 |
3.032 |
0.000 |
z |
0.133 |
0.000 |
2.721 |
<r2> (average value of r
2) Å
2
<r2> |
31.305 |
(<r2>)1/2 |
5.595 |