Vibrational Frequencies calculated at HF/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1314 |
1189 |
296.97 |
2.10 |
0.67 |
0.80 |
2 |
A' |
680 |
615 |
17.87 |
16.00 |
0.11 |
0.20 |
3 |
A' |
494 |
447 |
3.49 |
2.40 |
0.57 |
0.73 |
4 |
A' |
308 |
278 |
0.13 |
5.06 |
0.63 |
0.77 |
5 |
A" |
1009 |
912 |
336.59 |
4.75 |
0.75 |
0.86 |
6 |
A" |
418 |
378 |
1.78 |
2.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2111.2 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1909.4 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.255 |
|
|
|
2 |
F |
-0.223 |
|
|
|
3 |
Cl |
-0.016 |
|
|
|
4 |
Cl |
-0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.345 |
-0.256 |
0.000 |
0.429 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.352 |
0.776 |
0.000 |
y |
0.776 |
-36.464 |
0.000 |
z |
0.000 |
0.000 |
-35.396 |
|
Traceless |
| x | y | z |
x |
-0.421 |
0.776 |
0.000 |
y |
0.776 |
-0.591 |
0.000 |
z |
0.000 |
0.000 |
1.012 |
|
Polar |
3z2-r2 | 2.024 |
x2-y2 | 0.113 |
xy | 0.776 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.324 |
-0.274 |
0.000 |
y |
-0.274 |
3.565 |
0.000 |
z |
0.000 |
0.000 |
6.119 |
<r2> (average value of r
2) Å
2
<r2> |
127.821 |
(<r2>)1/2 |
11.306 |