Vibrational Frequencies calculated at HSEh1PBE/6-311G**
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 |
2662 |
2557 |
2.01 |
|
|
|
2 |
A |
891 |
855 |
0.51 |
|
|
|
3 |
A |
504 |
484 |
0.07 |
|
|
|
4 |
A |
433 |
416 |
20.73 |
|
|
|
5 |
B |
2664 |
2558 |
4.83 |
|
|
|
6 |
B |
887 |
851 |
10.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4019.6 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 3860.5 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.105 |
|
|
|
2 |
S |
-0.105 |
|
|
|
3 |
H |
0.105 |
|
|
|
4 |
H |
0.105 |
|
|
|
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 |
1.561 |
1.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.283 |
2.504 |
0.000 |
y |
2.504 |
-27.005 |
0.000 |
z |
0.000 |
0.000 |
-27.573 |
|
Traceless |
| x | y | z |
x |
0.006 |
2.504 |
0.000 |
y |
2.504 |
0.423 |
0.000 |
z |
0.000 |
0.000 |
-0.429 |
|
Polar |
3z2-r2 | -0.858 |
x2-y2 | -0.278 |
xy | 2.504 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.778 |
0.335 |
0.000 |
y |
0.335 |
6.830 |
0.000 |
z |
0.000 |
0.000 |
3.743 |
<r2> (average value of r
2) Å
2
<r2> |
58.298 |
(<r2>)1/2 |
7.635 |