Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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 |
2758 |
2634 |
0.08 |
148.45 |
0.13 |
0.22 |
2 |
A1 |
1219 |
1164 |
0.38 |
14.12 |
0.74 |
0.85 |
3 |
B2 |
2769 |
2645 |
0.18 |
87.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3372.8 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 3221.7 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.226 |
|
|
|
2 |
H |
0.113 |
|
|
|
3 |
H |
0.113 |
|
|
|
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 |
-1.129 |
1.129 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.397 |
0.000 |
0.000 |
y |
0.000 |
-12.119 |
0.000 |
z |
0.000 |
0.000 |
-13.398 |
|
Traceless |
| x | y | z |
x |
-3.638 |
0.000 |
0.000 |
y |
0.000 |
2.779 |
0.000 |
z |
0.000 |
0.000 |
0.860 |
|
Polar |
3z2-r2 | 1.719 |
x2-y2 | -4.278 |
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 |
2.241 |
0.000 |
0.000 |
y |
0.000 |
3.040 |
0.000 |
z |
0.000 |
0.000 |
2.919 |
<r2> (average value of r
2) Å
2
<r2> |
12.117 |
(<r2>)1/2 |
3.481 |