Vibrational Frequencies calculated at HF/6-31G(2df,p)
| 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' |
3342 |
3027 |
5.48 |
|
|
|
| 2 |
A' |
1480 |
1340 |
26.28 |
|
|
|
| 3 |
A' |
1261 |
1142 |
189.46 |
|
|
|
| 4 |
A' |
797 |
722 |
45.67 |
|
|
|
| 5 |
A' |
496 |
449 |
1.89 |
|
|
|
| 6 |
A' |
298 |
270 |
0.24 |
|
|
|
| 7 |
A" |
1385 |
1254 |
81.75 |
|
|
|
| 8 |
A" |
888 |
804 |
259.40 |
|
|
|
| 9 |
A" |
402 |
364 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5174.3 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 4685.3 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/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.204 |
|
|
|
| 2 |
H |
0.203 |
|
|
|
| 3 |
F |
-0.200 |
|
|
|
| 4 |
Cl |
-0.104 |
|
|
|
| 5 |
Cl |
-0.104 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.172 |
0.770 |
0.000 |
1.402 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-35.889 |
-1.965 |
0.000 |
| y |
-1.965 |
-35.516 |
0.000 |
| z |
0.000 |
0.000 |
-36.613 |
|
| Traceless |
| | x | y | z |
| x |
0.175 |
-1.965 |
0.000 |
| y |
-1.965 |
0.735 |
0.000 |
| z |
0.000 |
0.000 |
-0.910 |
|
| Polar |
| 3z2-r2 | -1.821 |
| x2-y2 | -0.373 |
| xy | -1.965 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.881 |
0.084 |
0.000 |
| y |
0.084 |
4.589 |
0.000 |
| z |
0.000 |
0.000 |
6.522 |
<r2> (average value of r
2) Å
2
| <r2> |
129.535 |
| (<r2>)1/2 |
11.381 |