Vibrational Frequencies calculated at B1B95/TZVP
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' |
1200 |
1148 |
282.89 |
1.13 |
0.39 |
0.56 |
2 |
A' |
614 |
588 |
14.91 |
15.05 |
0.09 |
0.16 |
3 |
A' |
467 |
447 |
0.99 |
1.75 |
0.69 |
0.81 |
4 |
A' |
284 |
272 |
0.01 |
5.28 |
0.62 |
0.76 |
5 |
A" |
921 |
881 |
338.39 |
2.51 |
0.75 |
0.86 |
6 |
A" |
387 |
370 |
0.30 |
3.20 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1936.0 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1852.6 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.122 |
|
|
|
2 |
F |
-0.118 |
|
|
|
3 |
Cl |
-0.002 |
|
|
|
4 |
Cl |
-0.002 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.098 |
-0.440 |
0.000 |
0.451 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.695 |
0.503 |
0.000 |
y |
0.503 |
-35.734 |
0.000 |
z |
0.000 |
0.000 |
-33.906 |
|
Traceless |
| x | y | z |
x |
-0.875 |
0.503 |
0.000 |
y |
0.503 |
-0.934 |
0.000 |
z |
0.000 |
0.000 |
1.808 |
|
Polar |
3z2-r2 | 3.617 |
x2-y2 | 0.039 |
xy | 0.503 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.167 |
-0.293 |
0.000 |
y |
-0.293 |
4.321 |
0.000 |
z |
0.000 |
0.000 |
6.875 |
<r2> (average value of r
2) Å
2
<r2> |
128.006 |
(<r2>)1/2 |
11.314 |