Vibrational Frequencies calculated at HF/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1957 |
1762 |
14.38 |
|
|
|
2 |
A1 |
1203 |
1083 |
271.35 |
|
|
|
3 |
A1 |
552 |
497 |
0.10 |
|
|
|
4 |
A1 |
335 |
302 |
4.16 |
|
|
|
5 |
A1 |
173 |
156 |
2.77 |
|
|
|
6 |
A2 |
645 |
581 |
0.00 |
|
|
|
7 |
A2 |
160 |
144 |
0.00 |
|
|
|
8 |
B1 |
367 |
331 |
5.02 |
|
|
|
9 |
B2 |
1249 |
1125 |
32.24 |
|
|
|
10 |
B2 |
971 |
874 |
174.85 |
|
|
|
11 |
B2 |
448 |
404 |
0.07 |
|
|
|
12 |
B2 |
412 |
371 |
3.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4236.0 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 3814.1 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.239 |
|
|
|
2 |
C |
0.239 |
|
|
|
3 |
F |
-0.268 |
|
|
|
4 |
F |
-0.268 |
|
|
|
5 |
Cl |
0.029 |
|
|
|
6 |
Cl |
0.029 |
|
|
|
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 |
-1.526 |
1.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.881 |
0.000 |
0.000 |
y |
0.000 |
-49.289 |
0.000 |
z |
0.000 |
0.000 |
-50.823 |
|
Traceless |
| x | y | z |
x |
4.175 |
0.000 |
0.000 |
y |
0.000 |
-0.937 |
0.000 |
z |
0.000 |
0.000 |
-3.238 |
|
Polar |
3z2-r2 | -6.476 |
x2-y2 | 3.408 |
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 |
2.134 |
0.000 |
0.000 |
y |
0.000 |
7.407 |
0.000 |
z |
0.000 |
0.000 |
5.875 |
<r2> (average value of r
2) Å
2
<r2> |
247.629 |
(<r2>)1/2 |
15.736 |