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 |
Σg |
2341 |
2341 |
0.00 |
49.09 |
0.32 |
0.49 |
2 |
Σg |
796 |
796 |
0.00 |
34.58 |
0.25 |
0.40 |
3 |
Σu |
2424 |
2424 |
3644.51 |
0.00 |
0.00 |
0.00 |
4 |
Σu |
1698 |
1698 |
81.20 |
0.00 |
0.00 |
0.00 |
5 |
Πg |
616 |
616 |
0.00 |
0.20 |
0.75 |
0.86 |
5 |
Πg |
616 |
616 |
0.00 |
0.20 |
0.75 |
0.86 |
6 |
Πu |
616 |
616 |
91.27 |
0.00 |
0.75 |
0.86 |
6 |
Πu |
616 |
616 |
91.27 |
0.00 |
0.75 |
0.86 |
7 |
Πu |
50 |
50 |
0.82 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
50 |
50 |
0.82 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4911.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4911.1 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 |
-0.192 |
|
|
|
2 |
C |
0.320 |
|
|
|
3 |
C |
0.320 |
|
|
|
4 |
O |
-0.224 |
|
|
|
5 |
O |
-0.224 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.868 |
0.000 |
0.000 |
y |
0.000 |
-25.868 |
0.000 |
z |
0.000 |
0.000 |
-32.995 |
|
Traceless |
| x | y | z |
x |
3.563 |
0.000 |
0.000 |
y |
0.000 |
3.563 |
0.000 |
z |
0.000 |
0.000 |
-7.127 |
|
Polar |
3z2-r2 | -14.254 |
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 |
2.149 |
0.000 |
0.000 |
y |
0.000 |
2.149 |
0.000 |
z |
0.000 |
0.000 |
11.373 |
<r2> (average value of r
2) Å
2
<r2> |
131.252 |
(<r2>)1/2 |
11.457 |