Vibrational Frequencies calculated at B3LYPultrafine/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 |
A' |
1126 |
1086 |
163.53 |
0.97 |
0.71 |
0.83 |
2 |
A' |
681 |
657 |
271.71 |
6.47 |
0.51 |
0.68 |
3 |
A' |
395 |
381 |
6.22 |
11.65 |
0.04 |
0.08 |
4 |
A' |
313 |
302 |
0.91 |
6.18 |
0.75 |
0.86 |
5 |
A' |
244 |
236 |
0.10 |
11.56 |
0.28 |
0.43 |
6 |
A' |
154 |
149 |
0.02 |
5.80 |
0.70 |
0.82 |
7 |
A" |
732 |
707 |
268.36 |
2.10 |
0.75 |
0.86 |
8 |
A" |
290 |
280 |
0.01 |
4.56 |
0.75 |
0.86 |
9 |
A" |
180 |
174 |
0.18 |
5.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2057.8 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 1985.5 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 B3LYPultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.293 |
|
|
|
2 |
F |
-0.208 |
|
|
|
3 |
Cl |
0.073 |
|
|
|
4 |
Br |
0.214 |
|
|
|
5 |
Br |
0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.857 |
-0.811 |
0.000 |
1.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.722 |
0.125 |
0.000 |
y |
0.125 |
-60.082 |
0.000 |
z |
0.000 |
0.000 |
-56.646 |
|
Traceless |
| x | y | z |
x |
-2.358 |
0.125 |
0.000 |
y |
0.125 |
-1.398 |
0.000 |
z |
0.000 |
0.000 |
3.756 |
|
Polar |
3z2-r2 | 7.512 |
x2-y2 | -0.640 |
xy | 0.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.712 |
1.588 |
0.000 |
y |
1.588 |
4.465 |
0.000 |
z |
0.000 |
0.000 |
8.647 |
<r2> (average value of r
2) Å
2
<r2> |
363.292 |
(<r2>)1/2 |
19.060 |