Vibrational Frequencies calculated at HF/CEP-121G*
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 |
1451 |
1311 |
0.00 |
|
|
|
2 |
Ag |
1204 |
1088 |
0.00 |
|
|
|
3 |
Ag |
766 |
692 |
0.00 |
|
|
|
4 |
Ag |
484 |
437 |
0.00 |
|
|
|
5 |
Ag |
387 |
350 |
0.00 |
|
|
|
6 |
Ag |
271 |
245 |
0.00 |
|
|
|
7 |
Au |
1364 |
1232 |
465.34 |
|
|
|
8 |
Au |
405 |
366 |
1.06 |
|
|
|
9 |
Au |
242 |
219 |
2.35 |
|
|
|
10 |
Au |
73 |
66 |
0.30 |
|
|
|
11 |
Bg |
1362 |
1230 |
0.00 |
|
|
|
12 |
Bg |
588 |
531 |
0.00 |
|
|
|
13 |
Bg |
351 |
317 |
0.00 |
|
|
|
14 |
Bu |
1276 |
1153 |
473.36 |
|
|
|
15 |
Bu |
935 |
845 |
424.45 |
|
|
|
16 |
Bu |
658 |
595 |
18.65 |
|
|
|
17 |
Bu |
473 |
428 |
4.42 |
|
|
|
18 |
Bu |
179 |
162 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6234.0 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5631.8 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.606 |
|
|
|
2 |
C |
0.606 |
|
|
|
3 |
Cl |
-0.099 |
|
|
|
4 |
Cl |
-0.099 |
|
|
|
5 |
F |
-0.253 |
|
|
|
6 |
F |
-0.253 |
|
|
|
7 |
F |
-0.253 |
|
|
|
8 |
F |
-0.253 |
|
|
|
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 |
-52.382 |
-1.081 |
0.000 |
y |
-1.081 |
-56.674 |
0.000 |
z |
0.000 |
0.000 |
-57.019 |
|
Traceless |
| x | y | z |
x |
4.464 |
-1.081 |
0.000 |
y |
-1.081 |
-1.973 |
0.000 |
z |
0.000 |
0.000 |
-2.491 |
|
Polar |
3z2-r2 | -4.982 |
x2-y2 | 4.292 |
xy | -1.081 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.778 |
-0.668 |
0.000 |
y |
-0.668 |
5.404 |
0.000 |
z |
0.000 |
0.000 |
4.972 |
<r2> (average value of r
2) Å
2
<r2> |
190.206 |
(<r2>)1/2 |
13.792 |