Vibrational Frequencies calculated at B3LYP/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' |
800 |
775 |
3.57 |
28.32 |
0.42 |
0.60 |
2 |
A' |
578 |
560 |
6.93 |
10.23 |
0.49 |
0.66 |
3 |
A' |
260 |
252 |
14.84 |
12.58 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 819.2 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 793.3 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 B3LYP/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.531 |
|
|
|
2 |
N |
-0.154 |
|
|
|
3 |
O |
-0.377 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.942 |
1.834 |
0.000 |
2.062 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.296 |
-0.047 |
0.000 |
y |
-0.047 |
-23.271 |
0.000 |
z |
0.000 |
0.000 |
-22.221 |
|
Traceless |
| x | y | z |
x |
-4.549 |
-0.047 |
0.000 |
y |
-0.047 |
1.487 |
0.000 |
z |
0.000 |
0.000 |
3.062 |
|
Polar |
3z2-r2 | 6.124 |
x2-y2 | -4.024 |
xy | -0.047 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.543 |
0.080 |
0.000 |
y |
0.080 |
3.496 |
0.000 |
z |
0.000 |
0.000 |
1.547 |
<r2> (average value of r
2) Å
2
<r2> |
41.110 |
(<r2>)1/2 |
6.412 |