Vibrational Frequencies calculated at M06-2X/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 |
A' |
2560 |
2560 |
6.02 |
|
|
|
2 |
A' |
2322 |
2322 |
8.13 |
|
|
|
3 |
A' |
942 |
942 |
20.00 |
|
|
|
4 |
A' |
665 |
665 |
2.67 |
|
|
|
5 |
A' |
334 |
334 |
5.47 |
|
|
|
6 |
A" |
377 |
377 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3600.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3600.0 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.308 |
|
|
|
2 |
C |
-0.153 |
|
|
|
3 |
N |
-0.260 |
|
|
|
4 |
H |
0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.365 |
-2.956 |
0.000 |
3.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.281 |
-2.187 |
0.000 |
y |
-2.187 |
-29.342 |
0.000 |
z |
0.000 |
0.000 |
-25.563 |
|
Traceless |
| x | y | z |
x |
5.172 |
-2.187 |
0.000 |
y |
-2.187 |
-5.420 |
0.000 |
z |
0.000 |
0.000 |
0.248 |
|
Polar |
3z2-r2 | 0.496 |
x2-y2 | 7.062 |
xy | -2.187 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.250 |
-0.327 |
0.000 |
y |
-0.327 |
6.467 |
0.000 |
z |
0.000 |
0.000 |
2.240 |
<r2> (average value of r
2) Å
2
<r2> |
64.270 |
(<r2>)1/2 |
8.017 |