Vibrational Frequencies calculated at B3LYP/CEP-121G*
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' |
1610 |
1561 |
462.35 |
21.54 |
0.45 |
0.62 |
2 |
A' |
798 |
774 |
32.62 |
18.58 |
0.18 |
0.30 |
3 |
A' |
496 |
481 |
1.71 |
2.58 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1452.5 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 1408.0 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 B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.117 |
|
|
|
2 |
S |
0.028 |
|
|
|
3 |
O |
-0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.379 |
-0.685 |
0.000 |
0.783 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.889 |
-0.162 |
0.000 |
y |
-0.162 |
-22.151 |
0.000 |
z |
0.000 |
0.000 |
-21.964 |
|
Traceless |
| x | y | z |
x |
-1.832 |
-0.162 |
0.000 |
y |
-0.162 |
0.775 |
0.000 |
z |
0.000 |
0.000 |
1.056 |
|
Polar |
3z2-r2 | 2.113 |
x2-y2 | -1.738 |
xy | -0.162 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.074 |
2.271 |
0.000 |
y |
2.271 |
6.285 |
0.000 |
z |
0.000 |
0.000 |
2.266 |
<r2> (average value of r
2) Å
2
<r2> |
38.335 |
(<r2>)1/2 |
6.192 |