Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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 |
2638 |
2546 |
0.93 |
|
|
|
2 |
A |
900 |
868 |
0.10 |
|
|
|
3 |
A |
511 |
494 |
0.02 |
|
|
|
4 |
A |
450 |
434 |
12.55 |
|
|
|
5 |
B |
2640 |
2548 |
4.45 |
|
|
|
6 |
B |
900 |
869 |
6.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4019.1 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 3879.3 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 TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.110 |
|
|
|
2 |
S |
-0.110 |
|
|
|
3 |
H |
0.110 |
|
|
|
4 |
H |
0.110 |
|
|
|
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 |
1.137 |
1.137 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.721 |
0.373 |
0.000 |
y |
0.373 |
8.444 |
0.000 |
z |
0.000 |
0.000 |
5.685 |
<r2> (average value of r
2) Å
2
<r2> |
57.436 |
(<r2>)1/2 |
7.579 |