Vibrational Frequencies calculated at B3PW91/3-21G
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 |
3449 |
3315 |
12.92 |
|
|
|
2 |
A |
2395 |
2302 |
71.75 |
|
|
|
3 |
A |
1250 |
1201 |
39.36 |
|
|
|
4 |
A |
934 |
898 |
0.94 |
|
|
|
5 |
A |
709 |
682 |
9.58 |
|
|
|
6 |
A |
448 |
431 |
105.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4592.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 4414.4 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.135 |
|
|
|
2 |
O |
-0.578 |
|
|
|
3 |
H |
0.073 |
|
|
|
4 |
H |
0.370 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.066 |
0.819 |
1.935 |
2.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.136 |
-1.897 |
2.580 |
y |
-1.897 |
-18.538 |
-0.005 |
z |
2.580 |
-0.005 |
-19.783 |
|
Traceless |
| x | y | z |
x |
1.025 |
-1.897 |
2.580 |
y |
-1.897 |
0.422 |
-0.005 |
z |
2.580 |
-0.005 |
-1.446 |
|
Polar |
3z2-r2 | -2.893 |
x2-y2 | 0.402 |
xy | -1.897 |
xz | 2.580 |
yz | -0.005 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.604 |
-0.443 |
0.182 |
y |
-0.443 |
2.485 |
0.022 |
z |
0.182 |
0.022 |
1.495 |
<r2> (average value of r
2) Å
2
<r2> |
34.144 |
(<r2>)1/2 |
5.843 |