Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
2685 |
2557 |
5.42 |
|
|
|
2 |
A |
912 |
869 |
1.56 |
|
|
|
3 |
A |
526 |
501 |
0.04 |
|
|
|
4 |
A |
425 |
404 |
22.83 |
|
|
|
5 |
B |
2687 |
2559 |
8.32 |
|
|
|
6 |
B |
907 |
864 |
13.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4070.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3876.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.091 |
|
|
|
2 |
S |
-0.091 |
|
|
|
3 |
H |
0.091 |
|
|
|
4 |
H |
0.091 |
|
|
|
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 |
1.578 |
1.578 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.919 |
2.623 |
0.000 |
y |
2.623 |
-26.711 |
0.000 |
z |
0.000 |
0.000 |
-27.248 |
|
Traceless |
| x | y | z |
x |
0.060 |
2.623 |
0.000 |
y |
2.623 |
0.372 |
0.000 |
z |
0.000 |
0.000 |
-0.433 |
|
Polar |
3z2-r2 | -0.865 |
x2-y2 | -0.208 |
xy | 2.623 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.365 |
0.431 |
0.000 |
y |
0.431 |
6.889 |
0.000 |
z |
0.000 |
0.000 |
4.323 |
<r2> (average value of r
2) Å
2
<r2> |
57.922 |
(<r2>)1/2 |
7.611 |