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 |
Ag |
1337 |
1337 |
0.00 |
|
|
|
2 |
Ag |
1096 |
1096 |
0.00 |
|
|
|
3 |
Ag |
724 |
724 |
0.00 |
|
|
|
4 |
Ag |
454 |
454 |
0.00 |
|
|
|
5 |
Ag |
366 |
366 |
0.00 |
|
|
|
6 |
Ag |
256 |
256 |
0.00 |
|
|
|
7 |
Au |
1271 |
1271 |
422.57 |
|
|
|
8 |
Au |
381 |
381 |
0.54 |
|
|
|
9 |
Au |
230 |
230 |
2.44 |
|
|
|
10 |
Au |
67 |
67 |
0.20 |
|
|
|
11 |
Bg |
1261 |
1261 |
0.00 |
|
|
|
12 |
Bg |
553 |
553 |
0.00 |
|
|
|
13 |
Bg |
332 |
332 |
0.00 |
|
|
|
14 |
Bu |
1194 |
1194 |
415.02 |
|
|
|
15 |
Bu |
869 |
869 |
427.08 |
|
|
|
16 |
Bu |
619 |
619 |
15.83 |
|
|
|
17 |
Bu |
446 |
446 |
1.51 |
|
|
|
18 |
Bu |
166 |
166 |
1.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5811.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5811.3 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 |
0.329 |
|
|
|
2 |
C |
0.329 |
|
|
|
3 |
Cl |
0.024 |
|
|
|
4 |
Cl |
0.024 |
|
|
|
5 |
F |
-0.176 |
|
|
|
6 |
F |
-0.176 |
|
|
|
7 |
F |
-0.176 |
|
|
|
8 |
F |
-0.176 |
|
|
|
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 |
-53.952 |
-0.690 |
0.000 |
y |
-0.690 |
-57.987 |
0.000 |
z |
0.000 |
0.000 |
-58.164 |
|
Traceless |
| x | y | z |
x |
4.124 |
-0.690 |
0.000 |
y |
-0.690 |
-1.929 |
0.000 |
z |
0.000 |
0.000 |
-2.195 |
|
Polar |
3z2-r2 | -4.389 |
x2-y2 | 4.035 |
xy | -0.690 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.311 |
-0.744 |
0.000 |
y |
-0.744 |
4.898 |
0.000 |
z |
0.000 |
0.000 |
4.545 |
<r2> (average value of r
2) Å
2
<r2> |
310.752 |
(<r2>)1/2 |
17.628 |