Vibrational Frequencies calculated at HF/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 |
1964 |
1784 |
19.97 |
|
|
|
| 2 |
A1 |
1294 |
1175 |
380.51 |
|
|
|
| 3 |
A1 |
610 |
554 |
0.37 |
|
|
|
| 4 |
A1 |
364 |
330 |
3.88 |
|
|
|
| 5 |
A1 |
186 |
169 |
1.71 |
|
|
|
| 6 |
A2 |
665 |
604 |
0.00 |
|
|
|
| 7 |
A2 |
167 |
152 |
0.00 |
|
|
|
| 8 |
B1 |
394 |
358 |
2.12 |
|
|
|
| 9 |
B2 |
1342 |
1219 |
46.37 |
|
|
|
| 10 |
B2 |
1049 |
953 |
243.94 |
|
|
|
| 11 |
B2 |
471 |
428 |
0.23 |
|
|
|
| 12 |
B2 |
453 |
411 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4479.1 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 4069.3 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/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.258 |
|
|
|
| 2 |
C |
0.258 |
|
|
|
| 3 |
F |
-0.241 |
|
|
|
| 4 |
F |
-0.241 |
|
|
|
| 5 |
Cl |
-0.017 |
|
|
|
| 6 |
Cl |
-0.017 |
|
|
|
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 |
-0.974 |
0.974 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-45.876 |
0.000 |
0.000 |
| y |
0.000 |
-47.225 |
0.000 |
| z |
0.000 |
0.000 |
-47.417 |
|
| Traceless |
| | x | y | z |
| x |
1.445 |
0.000 |
0.000 |
| y |
0.000 |
-0.578 |
0.000 |
| z |
0.000 |
0.000 |
-0.867 |
|
| Polar |
| 3z2-r2 | -1.734 |
| x2-y2 | 1.349 |
| 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 |
2.842 |
0.000 |
0.000 |
| y |
0.000 |
8.001 |
0.000 |
| z |
0.000 |
0.000 |
6.016 |
<r2> (average value of r
2) Å
2
| <r2> |
235.267 |
| (<r2>)1/2 |
15.338 |