Vibrational Frequencies calculated at M06-2X/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2183 |
2183 |
896.10 |
15.54 |
0.33 |
0.50 |
2 |
Σ |
888 |
888 |
17.42 |
14.38 |
0.25 |
0.40 |
3 |
Π |
527 |
527 |
6.25 |
1.67 |
0.75 |
0.86 |
3 |
Π |
527 |
527 |
6.25 |
1.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2062.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2062.4 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.187 |
|
|
|
2 |
O |
-0.230 |
|
|
|
3 |
S |
0.043 |
|
|
|
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 |
0.502 |
0.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.471 |
0.000 |
0.000 |
y |
0.000 |
-23.471 |
0.000 |
z |
0.000 |
0.000 |
-24.742 |
|
Traceless |
| x | y | z |
x |
0.636 |
0.000 |
0.000 |
y |
0.000 |
0.636 |
0.000 |
z |
0.000 |
0.000 |
-1.271 |
|
Polar |
3z2-r2 | -2.543 |
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 |
1.987 |
0.000 |
0.000 |
y |
0.000 |
1.987 |
0.000 |
z |
0.000 |
0.000 |
6.879 |
<r2> (average value of r
2) Å
2
<r2> |
56.327 |
(<r2>)1/2 |
7.505 |