Vibrational Frequencies calculated at B3LYPultrafine/6-31G**
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' |
3172 |
3047 |
2.20 |
78.16 |
0.27 |
0.42 |
2 |
A' |
1324 |
1273 |
21.26 |
5.23 |
0.72 |
0.84 |
3 |
A' |
1133 |
1088 |
177.32 |
1.45 |
0.74 |
0.85 |
4 |
A' |
609 |
586 |
25.39 |
10.96 |
0.10 |
0.18 |
5 |
A' |
348 |
334 |
0.63 |
5.41 |
0.17 |
0.29 |
6 |
A' |
171 |
164 |
0.00 |
4.10 |
0.44 |
0.61 |
7 |
A" |
1182 |
1136 |
92.89 |
3.00 |
0.75 |
0.86 |
8 |
A" |
671 |
644 |
210.12 |
4.46 |
0.75 |
0.86 |
9 |
A" |
289 |
278 |
0.49 |
2.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4449.1 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 4274.7 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 B3LYPultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.193 |
|
|
|
2 |
H |
0.180 |
|
|
|
3 |
F |
-0.229 |
|
|
|
4 |
Br |
-0.072 |
|
|
|
5 |
Br |
-0.072 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.001 |
0.625 |
0.000 |
1.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.167 |
-1.888 |
0.000 |
y |
-1.888 |
-45.837 |
0.000 |
z |
0.000 |
0.000 |
-46.474 |
|
Traceless |
| x | y | z |
x |
-1.011 |
-1.888 |
0.000 |
y |
-1.888 |
0.984 |
0.000 |
z |
0.000 |
0.000 |
0.027 |
|
Polar |
3z2-r2 | 0.055 |
x2-y2 | -1.330 |
xy | -1.888 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.746 |
0.160 |
0.000 |
y |
0.160 |
5.802 |
0.000 |
z |
0.000 |
0.000 |
9.260 |
<r2> (average value of r
2) Å
2
<r2> |
257.453 |
(<r2>)1/2 |
16.045 |