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 |
3787 |
3640 |
124.21 |
|
|
|
2 |
A |
1334 |
1282 |
125.46 |
|
|
|
3 |
A |
1118 |
1075 |
72.29 |
|
|
|
4 |
A |
1114 |
1071 |
72.76 |
|
|
|
5 |
A |
775 |
745 |
137.38 |
|
|
|
6 |
A |
528 |
508 |
26.21 |
|
|
|
7 |
A |
426 |
409 |
11.03 |
|
|
|
8 |
A |
419 |
403 |
32.50 |
|
|
|
9 |
A |
279 |
268 |
84.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4889.4 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 4700.7 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.450 |
|
|
|
2 |
O |
-0.341 |
|
|
|
3 |
O |
-0.247 |
|
|
|
4 |
O |
-0.213 |
|
|
|
5 |
H |
0.352 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.530 |
-0.204 |
0.817 |
2.667 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.131 |
-1.188 |
-0.649 |
y |
-1.188 |
-32.247 |
0.197 |
z |
-0.649 |
0.197 |
-27.100 |
|
Traceless |
| x | y | z |
x |
4.543 |
-1.188 |
-0.649 |
y |
-1.188 |
-6.132 |
0.197 |
z |
-0.649 |
0.197 |
1.589 |
|
Polar |
3z2-r2 | 3.179 |
x2-y2 | 7.117 |
xy | -1.188 |
xz | -0.649 |
yz | 0.197 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.786 |
0.226 |
0.029 |
y |
0.226 |
4.444 |
-0.028 |
z |
0.029 |
-0.028 |
2.934 |
<r2> (average value of r
2) Å
2
<r2> |
73.241 |
(<r2>)1/2 |
8.558 |