Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
2736 |
2619 |
0.03 |
127.81 |
0.17 |
0.29 |
2 |
A1 |
1212 |
1160 |
0.84 |
20.29 |
0.73 |
0.85 |
3 |
B2 |
2755 |
2636 |
0.05 |
90.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3351.4 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3207.3 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.398 |
|
|
|
2 |
H |
0.199 |
|
|
|
3 |
H |
0.199 |
|
|
|
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 |
-1.246 |
1.246 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.488 |
0.000 |
0.000 |
y |
0.000 |
-12.091 |
0.000 |
z |
0.000 |
0.000 |
-13.309 |
|
Traceless |
| x | y | z |
x |
-3.788 |
0.000 |
0.000 |
y |
0.000 |
2.808 |
0.000 |
z |
0.000 |
0.000 |
0.980 |
|
Polar |
3z2-r2 | 1.960 |
x2-y2 | -4.397 |
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 |
2.331 |
0.000 |
0.000 |
y |
0.000 |
2.817 |
0.000 |
z |
0.000 |
0.000 |
2.638 |
<r2> (average value of r
2) Å
2
<r2> |
12.134 |
(<r2>)1/2 |
3.483 |