Vibrational Frequencies calculated at HF/6-31G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3441 |
3107 |
0.94 |
|
|
|
| 2 |
A' |
1446 |
1306 |
25.47 |
|
|
|
| 3 |
A' |
1184 |
1069 |
178.63 |
|
|
|
| 4 |
A' |
739 |
667 |
56.51 |
|
|
|
| 5 |
A' |
453 |
409 |
4.87 |
|
|
|
| 6 |
A' |
285 |
257 |
1.10 |
|
|
|
| 7 |
A" |
1378 |
1244 |
83.97 |
|
|
|
| 8 |
A" |
825 |
745 |
257.79 |
|
|
|
| 9 |
A" |
375 |
339 |
1.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5062.7 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 4571.1 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
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.094 |
|
|
|
| 2 |
H |
0.281 |
|
|
|
| 3 |
F |
-0.366 |
|
|
|
| 4 |
Cl |
0.090 |
|
|
|
| 5 |
Cl |
0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.902 |
0.769 |
0.000 |
2.051 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.858 |
-2.901 |
0.000 |
| y |
-2.901 |
-36.967 |
0.000 |
| z |
0.000 |
0.000 |
-38.574 |
|
| Traceless |
| | x | y | z |
| x |
0.913 |
-2.901 |
0.000 |
| y |
-2.901 |
0.749 |
0.000 |
| z |
0.000 |
0.000 |
-1.661 |
|
| Polar |
| 3z2-r2 | -3.323 |
| x2-y2 | 0.110 |
| xy | -2.901 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.402 |
0.184 |
0.000 |
| y |
0.184 |
3.543 |
0.000 |
| z |
0.000 |
0.000 |
6.202 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |