Vibrational Frequencies calculated at M06-2X/cc-pVDZ
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' |
1795 |
1795 |
565.39 |
28.00 |
0.34 |
0.50 |
2 |
A' |
831 |
831 |
55.57 |
11.43 |
0.23 |
0.37 |
3 |
A' |
508 |
508 |
2.97 |
2.71 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1566.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1566.4 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 M06-2X/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.060 |
|
|
|
2 |
S |
0.047 |
|
|
|
3 |
O |
-0.107 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.234 |
-0.348 |
0.000 |
0.419 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.471 |
-0.153 |
0.000 |
y |
-0.153 |
-22.560 |
0.000 |
z |
0.000 |
0.000 |
-22.660 |
|
Traceless |
| x | y | z |
x |
-1.861 |
-0.153 |
0.000 |
y |
-0.153 |
1.006 |
0.000 |
z |
0.000 |
0.000 |
0.855 |
|
Polar |
3z2-r2 | 1.710 |
x2-y2 | -1.911 |
xy | -0.153 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.396 |
2.166 |
0.000 |
y |
2.166 |
5.672 |
0.000 |
z |
0.000 |
0.000 |
1.832 |
<r2> (average value of r
2) Å
2
<r2> |
54.399 |
(<r2>)1/2 |
7.376 |