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 |
Ag |
1364 |
1292 |
0.00 |
|
|
|
2 |
Ag |
1115 |
1056 |
0.00 |
|
|
|
3 |
Ag |
726 |
688 |
0.00 |
|
|
|
4 |
Ag |
452 |
428 |
0.00 |
|
|
|
5 |
Ag |
364 |
345 |
0.00 |
|
|
|
6 |
Ag |
256 |
243 |
0.00 |
|
|
|
7 |
Au |
1314 |
1244 |
372.48 |
|
|
|
8 |
Au |
378 |
358 |
0.86 |
|
|
|
9 |
Au |
225 |
213 |
2.08 |
|
|
|
10 |
Au |
70 |
66 |
0.10 |
|
|
|
11 |
Bg |
1305 |
1236 |
0.00 |
|
|
|
12 |
Bg |
557 |
527 |
0.00 |
|
|
|
13 |
Bg |
329 |
311 |
0.00 |
|
|
|
14 |
Bu |
1222 |
1158 |
371.15 |
|
|
|
15 |
Bu |
874 |
828 |
405.51 |
|
|
|
16 |
Bu |
616 |
583 |
15.67 |
|
|
|
17 |
Bu |
443 |
419 |
1.42 |
|
|
|
18 |
Bu |
164 |
156 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5886.8 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 5574.8 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 |
C |
0.432 |
|
|
|
2 |
C |
0.432 |
|
|
|
3 |
Cl |
0.038 |
|
|
|
4 |
Cl |
0.038 |
|
|
|
5 |
F |
-0.235 |
|
|
|
6 |
F |
-0.235 |
|
|
|
7 |
F |
-0.235 |
|
|
|
8 |
F |
-0.235 |
|
|
|
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 |
-53.576 |
-0.376 |
0.000 |
y |
-0.376 |
-56.348 |
0.000 |
z |
0.000 |
0.000 |
-56.520 |
|
Traceless |
| x | y | z |
x |
2.858 |
-0.376 |
0.000 |
y |
-0.376 |
-1.300 |
0.000 |
z |
0.000 |
0.000 |
-1.558 |
|
Polar |
3z2-r2 | -3.116 |
x2-y2 | 2.772 |
xy | -0.376 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.057 |
-0.735 |
0.000 |
y |
-0.735 |
5.008 |
0.000 |
z |
0.000 |
0.000 |
4.795 |
<r2> (average value of r
2) Å
2
<r2> |
309.754 |
(<r2>)1/2 |
17.600 |