Vibrational Frequencies calculated at wB97X-D/CEP-31G
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' |
2547 |
2547 |
14.69 |
|
|
|
2 |
A' |
2236 |
2236 |
9.16 |
|
|
|
3 |
A' |
964 |
964 |
23.92 |
|
|
|
4 |
A' |
667 |
667 |
1.97 |
|
|
|
5 |
A' |
337 |
337 |
4.71 |
|
|
|
6 |
A" |
375 |
375 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3563.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3563.0 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.151 |
|
|
|
2 |
C |
-0.585 |
|
|
|
3 |
N |
0.347 |
|
|
|
4 |
H |
0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.424 |
-3.234 |
0.000 |
3.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.410 |
-2.274 |
0.000 |
y |
-2.274 |
-28.964 |
0.000 |
z |
0.000 |
0.000 |
-24.925 |
|
Traceless |
| x | y | z |
x |
5.534 |
-2.274 |
0.000 |
y |
-2.274 |
-5.796 |
0.000 |
z |
0.000 |
0.000 |
0.262 |
|
Polar |
3z2-r2 | 0.524 |
x2-y2 | 7.554 |
xy | -2.274 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.226 |
-0.265 |
0.000 |
y |
-0.265 |
6.975 |
0.000 |
z |
0.000 |
0.000 |
1.694 |
<r2> (average value of r
2) Å
2
<r2> |
45.813 |
(<r2>)1/2 |
6.769 |