Vibrational Frequencies calculated at B97D3/6-31G**
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' |
2623 |
2623 |
1.05 |
|
|
|
2 |
A' |
2215 |
2215 |
17.55 |
|
|
|
3 |
A' |
957 |
957 |
10.09 |
|
|
|
4 |
A' |
680 |
680 |
0.00 |
|
|
|
5 |
A' |
320 |
320 |
3.95 |
|
|
|
6 |
A" |
384 |
384 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3589.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3589.2 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.128 |
|
|
|
2 |
C |
0.115 |
|
|
|
3 |
N |
-0.354 |
|
|
|
4 |
H |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.066 |
-3.135 |
0.000 |
3.311 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.602 |
-1.664 |
0.000 |
y |
-1.664 |
-27.938 |
0.000 |
z |
0.000 |
0.000 |
-24.999 |
|
Traceless |
| x | y | z |
x |
4.867 |
-1.664 |
0.000 |
y |
-1.664 |
-4.638 |
0.000 |
z |
0.000 |
0.000 |
-0.229 |
|
Polar |
3z2-r2 | -0.458 |
x2-y2 | 6.336 |
xy | -1.664 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.253 |
-0.278 |
0.000 |
y |
-0.278 |
6.915 |
0.000 |
z |
0.000 |
0.000 |
2.590 |
<r2> (average value of r
2) Å
2
<r2> |
62.292 |
(<r2>)1/2 |
7.893 |