Vibrational Frequencies calculated at LSDA/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 |
A1 |
1747 |
1719 |
20.21 |
|
|
|
2 |
A1 |
1187 |
1167 |
370.25 |
|
|
|
3 |
A1 |
575 |
566 |
1.75 |
|
|
|
4 |
A1 |
325 |
319 |
2.40 |
|
|
|
5 |
A1 |
166 |
163 |
1.36 |
|
|
|
6 |
A2 |
541 |
532 |
0.00 |
|
|
|
7 |
A2 |
144 |
142 |
0.00 |
|
|
|
8 |
B1 |
336 |
330 |
0.00 |
|
|
|
9 |
B2 |
1226 |
1206 |
29.37 |
|
|
|
10 |
B2 |
961 |
946 |
178.42 |
|
|
|
11 |
B2 |
426 |
419 |
0.22 |
|
|
|
12 |
B2 |
418 |
411 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4025.3 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 3959.7 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 LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.076 |
|
|
|
2 |
C |
0.076 |
|
|
|
3 |
F |
-0.123 |
|
|
|
4 |
F |
-0.123 |
|
|
|
5 |
Cl |
0.046 |
|
|
|
6 |
Cl |
0.046 |
|
|
|
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 |
-0.728 |
0.728 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.069 |
0.000 |
0.000 |
y |
0.000 |
-46.361 |
0.000 |
z |
0.000 |
0.000 |
-45.909 |
|
Traceless |
| x | y | z |
x |
0.065 |
0.000 |
0.000 |
y |
0.000 |
-0.371 |
0.000 |
z |
0.000 |
0.000 |
0.306 |
|
Polar |
3z2-r2 | 0.612 |
x2-y2 | 0.291 |
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 |
3.007 |
0.000 |
0.000 |
y |
0.000 |
8.644 |
0.000 |
z |
0.000 |
0.000 |
6.994 |
<r2> (average value of r
2) Å
2
<r2> |
235.181 |
(<r2>)1/2 |
15.336 |