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' |
2024 |
1829 |
90.75 |
43.78 |
0.32 |
0.48 |
2 |
A' |
1494 |
1349 |
202.20 |
0.13 |
0.38 |
0.56 |
3 |
A' |
1347 |
1217 |
280.60 |
0.19 |
0.22 |
0.36 |
4 |
A' |
1165 |
1052 |
314.07 |
2.95 |
0.22 |
0.35 |
5 |
A' |
757 |
684 |
4.57 |
9.97 |
0.09 |
0.16 |
6 |
A' |
560 |
506 |
1.51 |
1.99 |
0.74 |
0.85 |
7 |
A' |
497 |
449 |
0.91 |
3.70 |
0.33 |
0.49 |
8 |
A' |
364 |
329 |
2.22 |
2.24 |
0.61 |
0.75 |
9 |
A' |
202 |
182 |
3.72 |
0.60 |
0.62 |
0.77 |
10 |
A" |
654 |
591 |
4.21 |
17.55 |
0.75 |
0.86 |
11 |
A" |
419 |
379 |
2.66 |
0.43 |
0.75 |
0.86 |
12 |
A" |
190 |
171 |
0.04 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4835.6 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 4368.5 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 |
0.546 |
|
|
|
2 |
C |
0.249 |
|
|
|
3 |
F |
-0.233 |
|
|
|
4 |
F |
-0.231 |
|
|
|
5 |
F |
-0.257 |
|
|
|
6 |
Cl |
-0.074 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.358 |
-0.321 |
0.000 |
0.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.015 |
0.614 |
0.000 |
y |
0.614 |
-40.057 |
0.000 |
z |
0.000 |
0.000 |
-36.616 |
|
Traceless |
| x | y | z |
x |
0.321 |
0.614 |
0.000 |
y |
0.614 |
-2.742 |
0.000 |
z |
0.000 |
0.000 |
2.420 |
|
Polar |
3z2-r2 | 4.841 |
x2-y2 | 2.042 |
xy | 0.614 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.103 |
1.042 |
0.000 |
y |
1.042 |
5.084 |
0.000 |
z |
0.000 |
0.000 |
2.997 |
<r2> (average value of r
2) Å
2
<r2> |
127.548 |
(<r2>)1/2 |
11.294 |