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' |
3379 |
3053 |
28.52 |
|
|
|
2 |
A' |
1476 |
1334 |
136.42 |
|
|
|
3 |
A' |
1243 |
1123 |
294.77 |
|
|
|
4 |
A' |
892 |
806 |
164.05 |
|
|
|
5 |
A' |
646 |
584 |
9.91 |
|
|
|
6 |
A' |
448 |
405 |
1.11 |
|
|
|
7 |
A" |
1522 |
1375 |
47.50 |
|
|
|
8 |
A" |
1288 |
1163 |
270.17 |
|
|
|
9 |
A" |
393 |
355 |
1.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5643.5 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 5098.4 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 |
0.460 |
|
|
|
2 |
H |
0.181 |
|
|
|
3 |
Cl |
-0.141 |
|
|
|
4 |
F |
-0.250 |
|
|
|
5 |
F |
-0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.335 |
1.066 |
0.000 |
1.708 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.498 |
-1.228 |
0.000 |
y |
-1.228 |
-28.751 |
0.000 |
z |
0.000 |
0.000 |
-29.796 |
|
Traceless |
| x | y | z |
x |
3.776 |
-1.228 |
0.000 |
y |
-1.228 |
-1.103 |
0.000 |
z |
0.000 |
0.000 |
-2.672 |
|
Polar |
3z2-r2 | -5.344 |
x2-y2 | 3.253 |
xy | -1.228 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.688 |
0.799 |
0.000 |
y |
0.799 |
3.295 |
0.000 |
z |
0.000 |
0.000 |
2.703 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |