Vibrational Frequencies calculated at wB97X-D/3-21G*
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 |
2656 |
2517 |
7.38 |
|
|
|
2 |
A |
941 |
892 |
1.31 |
|
|
|
3 |
A |
512 |
485 |
0.33 |
|
|
|
4 |
A |
454 |
430 |
20.75 |
|
|
|
5 |
B |
2658 |
2519 |
11.73 |
|
|
|
6 |
B |
947 |
897 |
10.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4083.4 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 3870.2 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 wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.157 |
|
|
|
2 |
S |
-0.157 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
H |
0.157 |
|
|
|
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 |
1.605 |
1.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.965 |
2.582 |
0.000 |
y |
2.582 |
-26.614 |
0.000 |
z |
0.000 |
0.000 |
-27.216 |
|
Traceless |
| x | y | z |
x |
-0.050 |
2.582 |
0.000 |
y |
2.582 |
0.477 |
0.000 |
z |
0.000 |
0.000 |
-0.426 |
|
Polar |
3z2-r2 | -0.853 |
x2-y2 | -0.351 |
xy | 2.582 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.298 |
0.548 |
0.000 |
y |
0.548 |
6.293 |
0.000 |
z |
0.000 |
0.000 |
3.230 |
<r2> (average value of r
2) Å
2
<r2> |
57.482 |
(<r2>)1/2 |
7.582 |