Vibrational Frequencies calculated at LSDA/3-21G
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 |
1085 |
1068 |
454.41 |
|
|
|
2 |
A1 |
720 |
708 |
65.42 |
|
|
|
3 |
A1 |
349 |
343 |
0.15 |
|
|
|
4 |
E |
1283 |
1261 |
205.98 |
|
|
|
4 |
E |
1282 |
1261 |
205.95 |
|
|
|
5 |
E |
517 |
509 |
3.85 |
|
|
|
5 |
E |
515 |
506 |
3.87 |
|
|
|
6 |
E |
280 |
275 |
0.12 |
|
|
|
6 |
E |
278 |
273 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3154.3 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 3102.6 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 LSDA/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.647 |
|
|
|
2 |
Br |
-0.012 |
|
|
|
3 |
F |
-0.212 |
|
|
|
4 |
F |
-0.212 |
|
|
|
5 |
F |
-0.212 |
|
|
|
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 |
0.386 |
0.386 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.361 |
0.000 |
0.000 |
y |
0.000 |
-38.361 |
0.000 |
z |
0.000 |
0.000 |
-35.907 |
|
Traceless |
| x | y | z |
x |
-1.227 |
0.000 |
0.000 |
y |
0.000 |
-1.226 |
0.000 |
z |
0.000 |
0.000 |
2.453 |
|
Polar |
3z2-r2 | 4.907 |
x2-y2 | -0.000 |
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 |
2.909 |
0.000 |
0.000 |
y |
0.000 |
2.909 |
0.000 |
z |
0.000 |
0.000 |
4.857 |
<r2> (average value of r
2) Å
2
<r2> |
156.332 |
(<r2>)1/2 |
12.503 |