Vibrational Frequencies calculated at PBEPBE/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 |
2453 |
2419 |
45.11 |
179.98 |
0.25 |
0.40 |
2 |
A1 |
1157 |
1141 |
8.33 |
63.90 |
0.71 |
0.83 |
3 |
B2 |
2493 |
2458 |
34.21 |
126.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3051.4 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 3009.3 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 PBEPBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.169 |
|
|
|
2 |
H |
0.084 |
|
|
|
3 |
H |
0.084 |
|
|
|
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 |
-1.851 |
1.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.714 |
0.000 |
0.000 |
y |
0.000 |
-12.373 |
0.000 |
z |
0.000 |
0.000 |
-13.858 |
|
Traceless |
| x | y | z |
x |
-3.599 |
0.000 |
0.000 |
y |
0.000 |
2.913 |
0.000 |
z |
0.000 |
0.000 |
0.686 |
|
Polar |
3z2-r2 | 1.372 |
x2-y2 | -4.341 |
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 |
1.246 |
0.000 |
0.000 |
y |
0.000 |
2.727 |
0.000 |
z |
0.000 |
0.000 |
2.371 |
<r2> (average value of r
2) Å
2
<r2> |
12.595 |
(<r2>)1/2 |
3.549 |