Vibrational Frequencies calculated at HF/3-21G*
| 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' |
3394 |
3063 |
4.00 |
|
|
|
| 2 |
A' |
1468 |
1325 |
18.98 |
|
|
|
| 3 |
A' |
1197 |
1081 |
129.40 |
|
|
|
| 4 |
A' |
765 |
691 |
50.88 |
|
|
|
| 5 |
A' |
462 |
417 |
3.41 |
|
|
|
| 6 |
A' |
301 |
272 |
0.52 |
|
|
|
| 7 |
A" |
1424 |
1285 |
63.72 |
|
|
|
| 8 |
A" |
827 |
746 |
256.95 |
|
|
|
| 9 |
A" |
375 |
338 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5106.3 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 4609.0 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/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.021 |
|
|
|
| 2 |
H |
0.305 |
|
|
|
| 3 |
F |
-0.360 |
|
|
|
| 4 |
Cl |
0.017 |
|
|
|
| 5 |
Cl |
0.017 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.711 |
0.502 |
0.000 |
1.783 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-36.724 |
-2.598 |
0.000 |
| y |
-2.598 |
-36.556 |
0.000 |
| z |
0.000 |
0.000 |
-37.159 |
|
| Traceless |
| | x | y | z |
| x |
0.133 |
-2.598 |
0.000 |
| y |
-2.598 |
0.386 |
0.000 |
| z |
0.000 |
0.000 |
-0.519 |
|
| Polar |
| 3z2-r2 | -1.037 |
| x2-y2 | -0.169 |
| xy | -2.598 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.755 |
0.122 |
0.000 |
| y |
0.122 |
3.616 |
0.000 |
| z |
0.000 |
0.000 |
5.670 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |