Vibrational Frequencies calculated at B1B95/6-31+G**
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' |
1194 |
1143 |
271.50 |
1.21 |
0.73 |
0.84 |
2 |
A' |
620 |
593 |
11.59 |
15.56 |
0.07 |
0.14 |
3 |
A' |
464 |
444 |
1.03 |
1.44 |
0.69 |
0.82 |
4 |
A' |
288 |
276 |
0.00 |
4.43 |
0.62 |
0.77 |
5 |
A" |
944 |
903 |
336.99 |
1.94 |
0.75 |
0.86 |
6 |
A" |
384 |
367 |
0.71 |
2.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1947.2 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1862.7 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.087 |
|
|
|
2 |
F |
-0.161 |
|
|
|
3 |
Cl |
0.124 |
|
|
|
4 |
Cl |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.158 |
-0.478 |
0.000 |
0.504 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.917 |
0.489 |
0.000 |
y |
0.489 |
-35.937 |
0.000 |
z |
0.000 |
0.000 |
-34.016 |
|
Traceless |
| x | y | z |
x |
-0.940 |
0.489 |
0.000 |
y |
0.489 |
-0.971 |
0.000 |
z |
0.000 |
0.000 |
1.911 |
|
Polar |
3z2-r2 | 3.823 |
x2-y2 | 0.020 |
xy | 0.489 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.722 |
-0.301 |
0.000 |
y |
-0.301 |
4.793 |
0.000 |
z |
0.000 |
0.000 |
7.278 |
<r2> (average value of r
2) Å
2
<r2> |
127.819 |
(<r2>)1/2 |
11.306 |