Vibrational Frequencies calculated at HF/6-31G(2df,p)
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 |
1236 |
1119 |
538.42 |
2.36 |
0.72 |
0.84 |
2 |
A1 |
867 |
785 |
51.04 |
6.19 |
0.03 |
0.05 |
3 |
A1 |
516 |
467 |
0.00 |
5.01 |
0.30 |
0.46 |
4 |
E |
1415 |
1282 |
301.38 |
0.69 |
0.75 |
0.86 |
4 |
E |
1415 |
1282 |
301.38 |
0.69 |
0.75 |
0.86 |
5 |
E |
617 |
559 |
4.03 |
0.64 |
0.75 |
0.86 |
5 |
E |
617 |
559 |
4.03 |
0.64 |
0.75 |
0.86 |
6 |
E |
379 |
343 |
0.08 |
0.81 |
0.75 |
0.86 |
6 |
E |
379 |
343 |
0.08 |
0.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3720.4 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 3368.9 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.619 |
|
|
|
2 |
Cl |
-0.126 |
|
|
|
3 |
F |
-0.164 |
|
|
|
4 |
F |
-0.164 |
|
|
|
5 |
F |
-0.164 |
|
|
|
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 |
0.113 |
0.113 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.894 |
0.000 |
0.000 |
y |
0.000 |
-32.894 |
0.000 |
z |
0.000 |
0.000 |
-31.481 |
|
Traceless |
| x | y | z |
x |
-0.706 |
0.000 |
0.000 |
y |
0.000 |
-0.706 |
0.000 |
z |
0.000 |
0.000 |
1.412 |
|
Polar |
3z2-r2 | 2.825 |
x2-y2 | 0.000 |
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 |
3.092 |
0.000 |
0.000 |
y |
0.000 |
3.092 |
0.000 |
z |
0.000 |
0.000 |
4.402 |
<r2> (average value of r
2) Å
2
<r2> |
111.640 |
(<r2>)1/2 |
10.566 |