Vibrational Frequencies calculated at HF/CEP-31G*
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 |
1986 |
1784 |
20.41 |
|
|
|
2 |
A1 |
1309 |
1176 |
386.64 |
|
|
|
3 |
A1 |
613 |
550 |
0.39 |
|
|
|
4 |
A1 |
355 |
319 |
3.40 |
|
|
|
5 |
A1 |
178 |
160 |
1.63 |
|
|
|
6 |
A2 |
607 |
545 |
0.00 |
|
|
|
7 |
A2 |
163 |
146 |
0.00 |
|
|
|
8 |
B1 |
379 |
340 |
1.20 |
|
|
|
9 |
B2 |
1355 |
1217 |
51.82 |
|
|
|
10 |
B2 |
1047 |
940 |
240.32 |
|
|
|
11 |
B2 |
461 |
414 |
0.48 |
|
|
|
12 |
B2 |
444 |
399 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4448.5 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 3994.7 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 HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.200 |
|
|
|
2 |
C |
0.200 |
|
|
|
3 |
F |
-0.168 |
|
|
|
4 |
F |
-0.168 |
|
|
|
5 |
Cl |
-0.032 |
|
|
|
6 |
Cl |
-0.032 |
|
|
|
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 |
-1.032 |
1.032 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.178 |
0.000 |
0.000 |
y |
0.000 |
-45.432 |
0.000 |
z |
0.000 |
0.000 |
-45.837 |
|
Traceless |
| x | y | z |
x |
1.457 |
0.000 |
0.000 |
y |
0.000 |
-0.425 |
0.000 |
z |
0.000 |
0.000 |
-1.032 |
|
Polar |
3z2-r2 | -2.065 |
x2-y2 | 1.255 |
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 |
2.996 |
0.000 |
0.000 |
y |
0.000 |
8.108 |
0.000 |
z |
0.000 |
0.000 |
6.188 |
<r2> (average value of r
2) Å
2
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