Vibrational Frequencies calculated at HF/LANL2DZ
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 |
1153 |
1038 |
343.46 |
7.60 |
0.75 |
0.86 |
2 |
A1 |
648 |
583 |
20.30 |
11.28 |
0.01 |
0.03 |
3 |
A1 |
450 |
405 |
1.03 |
14.84 |
0.25 |
0.41 |
4 |
A1 |
269 |
242 |
0.07 |
6.56 |
0.67 |
0.80 |
5 |
A2 |
326 |
294 |
0.00 |
3.13 |
0.75 |
0.86 |
6 |
B1 |
946 |
851 |
372.65 |
9.90 |
0.75 |
0.86 |
7 |
B1 |
438 |
394 |
4.27 |
7.10 |
0.75 |
0.86 |
8 |
B2 |
1229 |
1106 |
287.98 |
2.79 |
0.75 |
0.86 |
9 |
B2 |
433 |
390 |
5.69 |
4.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2946.4 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 2651.5 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.336 |
|
|
|
2 |
F |
-0.238 |
|
|
|
3 |
F |
-0.238 |
|
|
|
4 |
Cl |
0.070 |
|
|
|
5 |
Cl |
0.070 |
|
|
|
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 |
-0.881 |
0.881 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.425 |
0.000 |
0.000 |
y |
0.000 |
-41.979 |
0.000 |
z |
0.000 |
0.000 |
-41.387 |
|
Traceless |
| x | y | z |
x |
2.259 |
0.000 |
0.000 |
y |
0.000 |
-1.573 |
0.000 |
z |
0.000 |
0.000 |
-0.685 |
|
Polar |
3z2-r2 | -1.371 |
x2-y2 | 2.554 |
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 |
5.400 |
0.000 |
0.000 |
y |
0.000 |
1.975 |
0.000 |
z |
0.000 |
0.000 |
3.217 |
<r2> (average value of r
2) Å
2
<r2> |
108.995 |
(<r2>)1/2 |
10.440 |