Vibrational Frequencies calculated at PBEPBE/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' |
1040 |
1028 |
204.00 |
0.87 |
0.64 |
0.78 |
2 |
A' |
738 |
730 |
268.39 |
3.05 |
0.66 |
0.79 |
3 |
A' |
447 |
442 |
1.37 |
7.02 |
0.04 |
0.08 |
4 |
A' |
330 |
326 |
0.90 |
3.93 |
0.62 |
0.76 |
5 |
A' |
254 |
251 |
0.64 |
9.27 |
0.23 |
0.37 |
6 |
A' |
151 |
150 |
0.14 |
4.29 |
0.64 |
0.78 |
7 |
A" |
688 |
680 |
283.60 |
4.43 |
0.75 |
0.86 |
8 |
A" |
294 |
291 |
1.69 |
4.05 |
0.75 |
0.86 |
9 |
A" |
186 |
184 |
0.23 |
4.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2063.9 cm
-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 2040.7 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 PBEPBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.017 |
|
|
|
2 |
F |
-0.058 |
|
|
|
3 |
Cl |
0.028 |
|
|
|
4 |
Br |
0.007 |
|
|
|
5 |
Br |
0.007 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.327 |
-0.305 |
0.000 |
0.447 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.160 |
1.117 |
0.000 |
y |
1.117 |
-58.900 |
0.000 |
z |
0.000 |
0.000 |
-57.341 |
|
Traceless |
| x | y | z |
x |
-2.040 |
1.117 |
0.000 |
y |
1.117 |
-0.149 |
0.000 |
z |
0.000 |
0.000 |
2.190 |
|
Polar |
3z2-r2 | 4.379 |
x2-y2 | -1.260 |
xy | 1.117 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.004 |
1.353 |
0.000 |
y |
1.353 |
8.726 |
0.000 |
z |
0.000 |
0.000 |
10.895 |
<r2> (average value of r
2) Å
2
<r2> |
349.145 |
(<r2>)1/2 |
18.685 |