Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3303 |
2984 |
41.12 |
|
|
|
2 |
A' |
1645 |
1486 |
1.81 |
|
|
|
3 |
A' |
1522 |
1375 |
92.27 |
|
|
|
4 |
A' |
1209 |
1092 |
228.78 |
|
|
|
5 |
A' |
827 |
747 |
118.44 |
|
|
|
6 |
A' |
413 |
373 |
2.23 |
|
|
|
7 |
A" |
3391 |
3063 |
22.05 |
|
|
|
8 |
A" |
1373 |
1241 |
5.18 |
|
|
|
9 |
A" |
1104 |
998 |
2.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7393.8 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 6679.6 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.093 |
|
|
|
2 |
F |
-0.296 |
|
|
|
3 |
Cl |
-0.171 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.125 |
1.892 |
0.000 |
2.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.094 |
-1.672 |
0.000 |
y |
-1.672 |
-21.687 |
0.000 |
z |
0.000 |
0.000 |
-22.586 |
|
Traceless |
| x | y | z |
x |
-3.957 |
-1.672 |
0.000 |
y |
-1.672 |
2.653 |
0.000 |
z |
0.000 |
0.000 |
1.304 |
|
Polar |
3z2-r2 | 2.609 |
x2-y2 | -4.406 |
xy | -1.672 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.924 |
0.655 |
0.000 |
y |
0.655 |
4.042 |
0.000 |
z |
0.000 |
0.000 |
2.593 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |