Vibrational Frequencies calculated at B3LYP/SDD
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' |
1531 |
1472 |
348.04 |
17.96 |
0.29 |
0.45 |
2 |
A' |
719 |
691 |
19.96 |
14.16 |
0.29 |
0.45 |
3 |
A' |
473 |
455 |
0.61 |
6.04 |
0.73 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1361.6 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 1308.9 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.192 |
|
|
|
2 |
S |
0.283 |
|
|
|
3 |
O |
-0.091 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.318 |
-0.894 |
0.000 |
0.949 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.168 |
-0.645 |
0.000 |
y |
-0.645 |
-23.956 |
0.000 |
z |
0.000 |
0.000 |
-22.839 |
|
Traceless |
| x | y | z |
x |
-1.770 |
-0.645 |
0.000 |
y |
-0.645 |
0.047 |
0.000 |
z |
0.000 |
0.000 |
1.723 |
|
Polar |
3z2-r2 | 3.446 |
x2-y2 | -1.212 |
xy | -0.645 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.319 |
2.496 |
0.000 |
y |
2.496 |
5.983 |
0.000 |
z |
0.000 |
0.000 |
1.436 |
<r2> (average value of r
2) Å
2
<r2> |
58.328 |
(<r2>)1/2 |
7.637 |