Vibrational Frequencies calculated at HF/TZVP
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 |
1958 |
1779 |
20.49 |
|
|
|
2 |
A1 |
1294 |
1175 |
369.87 |
|
|
|
3 |
A1 |
606 |
551 |
0.50 |
|
|
|
4 |
A1 |
366 |
333 |
3.92 |
|
|
|
5 |
A1 |
185 |
168 |
1.50 |
|
|
|
6 |
A2 |
671 |
610 |
0.00 |
|
|
|
7 |
A2 |
166 |
151 |
0.00 |
|
|
|
8 |
B1 |
390 |
354 |
1.42 |
|
|
|
9 |
B2 |
1346 |
1223 |
53.49 |
|
|
|
10 |
B2 |
1050 |
954 |
223.57 |
|
|
|
11 |
B2 |
470 |
427 |
0.08 |
|
|
|
12 |
B2 |
453 |
411 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4478.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4068.7 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.225 |
|
|
|
2 |
C |
0.225 |
|
|
|
3 |
F |
-0.181 |
|
|
|
4 |
F |
-0.181 |
|
|
|
5 |
Cl |
-0.044 |
|
|
|
6 |
Cl |
-0.044 |
|
|
|
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 |
-1.030 |
1.030 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.458 |
0.000 |
0.000 |
y |
0.000 |
-46.775 |
0.000 |
z |
0.000 |
0.000 |
-47.460 |
|
Traceless |
| x | y | z |
x |
1.659 |
0.000 |
0.000 |
y |
0.000 |
-0.315 |
0.000 |
z |
0.000 |
0.000 |
-1.344 |
|
Polar |
3z2-r2 | -2.688 |
x2-y2 | 1.316 |
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 |
3.725 |
0.000 |
0.000 |
y |
0.000 |
8.241 |
0.000 |
z |
0.000 |
0.000 |
6.311 |
<r2> (average value of r
2) Å
2
<r2> |
235.536 |
(<r2>)1/2 |
15.347 |