Vibrational Frequencies calculated at B97D3/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1054 |
1054 |
358.62 |
0.91 |
0.60 |
0.75 |
2 |
A1 |
640 |
640 |
17.45 |
4.97 |
0.00 |
0.00 |
3 |
A1 |
426 |
426 |
2.88 |
9.58 |
0.22 |
0.36 |
4 |
A1 |
257 |
257 |
0.09 |
4.97 |
0.66 |
0.79 |
5 |
A2 |
315 |
315 |
0.00 |
2.23 |
0.75 |
0.86 |
6 |
B1 |
818 |
818 |
488.46 |
1.93 |
0.75 |
0.86 |
7 |
B1 |
408 |
408 |
6.22 |
5.33 |
0.75 |
0.86 |
8 |
B2 |
1129 |
1129 |
265.87 |
0.12 |
0.75 |
0.86 |
9 |
B2 |
424 |
424 |
0.34 |
2.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2735.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2735.3 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.288 |
|
|
|
2 |
F |
-0.139 |
|
|
|
3 |
F |
-0.139 |
|
|
|
4 |
Cl |
-0.005 |
|
|
|
5 |
Cl |
-0.005 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.183 |
0.183 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.655 |
0.000 |
0.000 |
y |
0.000 |
-41.359 |
0.000 |
z |
0.000 |
0.000 |
-40.328 |
|
Traceless |
| x | y | z |
x |
1.189 |
0.000 |
0.000 |
y |
0.000 |
-1.368 |
0.000 |
z |
0.000 |
0.000 |
0.179 |
|
Polar |
3z2-r2 | 0.358 |
x2-y2 | 1.705 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.674 |
0.000 |
0.000 |
y |
0.000 |
3.194 |
0.000 |
z |
0.000 |
0.000 |
4.422 |
<r2> (average value of r
2) Å
2
<r2> |
159.868 |
(<r2>)1/2 |
12.644 |