Vibrational Frequencies calculated at PBE1PBE/aug-cc-pCVTZ
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 |
2721 |
2721 |
0.04 |
167.41 |
0.07 |
0.13 |
2 |
A1 |
1202 |
1202 |
0.36 |
4.26 |
0.70 |
0.82 |
3 |
B2 |
2735 |
2735 |
0.35 |
66.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3329.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3329.2 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.323 |
|
|
|
2 |
H |
0.161 |
|
|
|
3 |
H |
0.161 |
|
|
|
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 |
-1.021 |
1.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.661 |
0.000 |
0.000 |
y |
0.000 |
-12.279 |
0.000 |
z |
0.000 |
0.000 |
-13.535 |
|
Traceless |
| x | y | z |
x |
-3.754 |
0.000 |
0.000 |
y |
0.000 |
2.819 |
0.000 |
z |
0.000 |
0.000 |
0.935 |
|
Polar |
3z2-r2 | 1.871 |
x2-y2 | -4.382 |
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 |
3.713 |
0.000 |
0.000 |
y |
0.000 |
3.622 |
0.000 |
z |
0.000 |
0.000 |
3.609 |
<r2> (average value of r
2) Å
2
<r2> |
12.252 |
(<r2>)1/2 |
3.500 |