Vibrational Frequencies calculated at PBEPBE/cc-pVTZ
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' |
1051 |
1043 |
292.36 |
|
|
|
2 |
A' |
794 |
789 |
405.63 |
|
|
|
3 |
A' |
624 |
619 |
13.02 |
|
|
|
4 |
A' |
419 |
416 |
1.33 |
|
|
|
5 |
A' |
315 |
313 |
1.98 |
|
|
|
6 |
A' |
203 |
202 |
0.12 |
|
|
|
7 |
A" |
1117 |
1109 |
199.15 |
|
|
|
8 |
A" |
393 |
390 |
0.06 |
|
|
|
9 |
A" |
279 |
277 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2596.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 2579.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.276 |
|
|
|
2 |
Br |
-0.031 |
|
|
|
3 |
Cl |
-0.061 |
|
|
|
4 |
F |
-0.092 |
|
|
|
5 |
F |
-0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.151 |
-0.170 |
0.000 |
0.228 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.245 |
-0.806 |
0.000 |
y |
-0.806 |
-44.882 |
0.000 |
z |
0.000 |
0.000 |
-46.840 |
|
Traceless |
| x | y | z |
x |
0.616 |
-0.806 |
0.000 |
y |
-0.806 |
1.160 |
0.000 |
z |
0.000 |
0.000 |
-1.777 |
|
Polar |
3z2-r2 | -3.553 |
x2-y2 | -0.362 |
xy | -0.806 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.262 |
-1.344 |
0.000 |
y |
-1.344 |
7.607 |
0.000 |
z |
0.000 |
0.000 |
4.983 |
<r2> (average value of r
2) Å
2
<r2> |
213.615 |
(<r2>)1/2 |
14.616 |