Vibrational Frequencies calculated at mPW1PW91/TZVP
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' |
1713 |
1634 |
555.39 |
24.39 |
0.31 |
0.47 |
2 |
A' |
823 |
785 |
39.66 |
15.84 |
0.22 |
0.36 |
3 |
A' |
522 |
498 |
1.96 |
4.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1528.9 cm
-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 1458.6 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 mPW1PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.048 |
|
|
|
2 |
S |
0.018 |
|
|
|
3 |
O |
-0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.266 |
-0.570 |
0.000 |
0.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.702 |
-0.262 |
0.000 |
y |
-0.262 |
-23.089 |
0.000 |
z |
0.000 |
0.000 |
-22.660 |
|
Traceless |
| x | y | z |
x |
-1.827 |
-0.262 |
0.000 |
y |
-0.262 |
0.592 |
0.000 |
z |
0.000 |
0.000 |
1.235 |
|
Polar |
3z2-r2 | 2.471 |
x2-y2 | -1.613 |
xy | -0.262 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.660 |
2.309 |
0.000 |
y |
2.309 |
6.336 |
0.000 |
z |
0.000 |
0.000 |
1.986 |
<r2> (average value of r
2) Å
2
<r2> |
54.481 |
(<r2>)1/2 |
7.381 |