Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
3477 |
3477 |
6.36 |
|
|
|
2 |
A1 |
1404 |
1404 |
24.01 |
|
|
|
3 |
A1 |
607 |
607 |
8.02 |
|
|
|
4 |
E |
3606 |
3606 |
60.73 |
|
|
|
4 |
E |
3606 |
3606 |
60.72 |
|
|
|
5 |
E |
1688 |
1688 |
37.11 |
|
|
|
5 |
E |
1688 |
1688 |
37.10 |
|
|
|
6 |
E |
859 |
859 |
55.57 |
|
|
|
6 |
E |
859 |
859 |
55.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8896.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8896.4 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 wB97X-D/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.706 |
|
|
|
2 |
S |
-0.419 |
|
|
|
3 |
H |
0.375 |
|
|
|
4 |
H |
0.375 |
|
|
|
5 |
H |
0.375 |
|
|
|
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 |
-6.405 |
6.405 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.246 |
0.000 |
0.000 |
y |
0.000 |
-20.246 |
0.000 |
z |
0.000 |
0.000 |
-13.562 |
|
Traceless |
| x | y | z |
x |
-3.342 |
0.000 |
0.000 |
y |
0.000 |
-3.342 |
0.000 |
z |
0.000 |
0.000 |
6.684 |
|
Polar |
3z2-r2 | 13.368 |
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 |
2.080 |
0.000 |
0.000 |
y |
0.000 |
2.080 |
0.000 |
z |
0.000 |
0.000 |
4.576 |
<r2> (average value of r
2) Å
2
<r2> |
29.955 |
(<r2>)1/2 |
5.473 |