Vibrational Frequencies calculated at B2PLYP/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 |
A1 |
3451 |
3276 |
6.82 |
|
|
|
2 |
A1 |
1399 |
1328 |
25.84 |
|
|
|
3 |
A1 |
598 |
568 |
6.94 |
|
|
|
4 |
E |
3562 |
3381 |
62.70 |
|
|
|
4 |
E |
3562 |
3381 |
62.70 |
|
|
|
5 |
E |
1714 |
1627 |
37.72 |
|
|
|
5 |
E |
1714 |
1627 |
37.72 |
|
|
|
6 |
E |
865 |
821 |
45.39 |
|
|
|
6 |
E |
865 |
821 |
45.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8863.9 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 8413.6 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.822 |
|
|
|
2 |
S |
-0.385 |
|
|
|
3 |
H |
0.402 |
|
|
|
4 |
H |
0.402 |
|
|
|
5 |
H |
0.402 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-6.410 |
6.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.898 |
0.000 |
0.000 |
y |
0.000 |
-20.898 |
0.000 |
z |
0.000 |
0.000 |
-14.583 |
|
Traceless |
| x | y | z |
x |
-3.158 |
0.000 |
0.000 |
y |
0.000 |
-3.158 |
0.000 |
z |
0.000 |
0.000 |
6.315 |
|
Polar |
3z2-r2 | 12.631 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.399 |
0.000 |
0.000 |
y |
0.000 |
2.399 |
0.000 |
z |
0.000 |
0.000 |
4.167 |
<r2> (average value of r
2) Å
2
<r2> |
38.600 |
(<r2>)1/2 |
6.213 |