Vibrational Frequencies calculated at PBE1PBE/6-31G*
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 |
2744 |
2608 |
6.80 |
156.77 |
0.24 |
0.38 |
2 |
A1 |
1254 |
1192 |
4.33 |
46.33 |
0.72 |
0.83 |
3 |
B2 |
2766 |
2629 |
9.82 |
118.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3382.1 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3214.0 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.266 |
|
|
|
2 |
H |
0.133 |
|
|
|
3 |
H |
0.133 |
|
|
|
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 |
-1.500 |
1.500 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.614 |
0.000 |
0.000 |
y |
0.000 |
-12.140 |
0.000 |
z |
0.000 |
0.000 |
-13.526 |
|
Traceless |
| x | y | z |
x |
-3.781 |
0.000 |
0.000 |
y |
0.000 |
2.930 |
0.000 |
z |
0.000 |
0.000 |
0.851 |
|
Polar |
3z2-r2 | 1.702 |
x2-y2 | -4.474 |
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 |
1.636 |
0.000 |
0.000 |
y |
0.000 |
2.570 |
0.000 |
z |
0.000 |
0.000 |
2.285 |
<r2> (average value of r
2) Å
2
<r2> |
12.229 |
(<r2>)1/2 |
3.497 |