Vibrational Frequencies calculated at HF/CEP-121G*
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' |
1527 |
1380 |
81.67 |
|
|
|
2 |
A' |
1401 |
1266 |
280.43 |
|
|
|
3 |
A' |
1266 |
1143 |
299.38 |
|
|
|
4 |
A' |
1086 |
981 |
324.98 |
|
|
|
5 |
A' |
830 |
750 |
39.12 |
|
|
|
6 |
A' |
702 |
635 |
21.41 |
|
|
|
7 |
A' |
602 |
544 |
8.21 |
|
|
|
8 |
A' |
479 |
433 |
1.54 |
|
|
|
9 |
A' |
393 |
355 |
0.03 |
|
|
|
10 |
A' |
339 |
306 |
1.77 |
|
|
|
11 |
A' |
196 |
177 |
1.76 |
|
|
|
12 |
A" |
1414 |
1277 |
347.49 |
|
|
|
13 |
A" |
1358 |
1227 |
219.92 |
|
|
|
14 |
A" |
645 |
583 |
1.79 |
|
|
|
15 |
A" |
488 |
441 |
2.70 |
|
|
|
16 |
A" |
360 |
325 |
0.07 |
|
|
|
17 |
A" |
237 |
215 |
3.16 |
|
|
|
18 |
A" |
75 |
68 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6699.1 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 6051.9 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.588 |
|
|
|
2 |
C |
0.773 |
|
|
|
3 |
Cl |
-0.100 |
|
|
|
4 |
F |
-0.258 |
|
|
|
5 |
F |
-0.258 |
|
|
|
6 |
F |
-0.253 |
|
|
|
7 |
F |
-0.246 |
|
|
|
8 |
F |
-0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.523 |
0.028 |
0.000 |
0.524 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.284 |
-0.248 |
0.000 |
y |
-0.248 |
-49.356 |
0.000 |
z |
0.000 |
0.000 |
-49.536 |
|
Traceless |
| x | y | z |
x |
2.162 |
-0.248 |
0.000 |
y |
-0.248 |
-0.946 |
0.000 |
z |
0.000 |
0.000 |
-1.216 |
|
Polar |
3z2-r2 | -2.431 |
x2-y2 | 2.072 |
xy | -0.248 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.976 |
0.018 |
0.000 |
y |
0.018 |
4.359 |
0.000 |
z |
0.000 |
0.000 |
4.239 |
<r2> (average value of r
2) Å
2
<r2> |
176.606 |
(<r2>)1/2 |
13.289 |