Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
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' |
3181 |
3181 |
1.31 |
63.21 |
0.21 |
0.35 |
2 |
A' |
1190 |
1190 |
33.11 |
3.52 |
0.52 |
0.69 |
3 |
A' |
699 |
699 |
122.19 |
5.03 |
0.68 |
0.81 |
4 |
A' |
591 |
591 |
31.37 |
12.02 |
0.08 |
0.14 |
5 |
A' |
327 |
327 |
0.14 |
7.43 |
0.19 |
0.32 |
6 |
A' |
217 |
217 |
0.07 |
5.07 |
0.53 |
0.69 |
7 |
A" |
1235 |
1235 |
18.07 |
2.35 |
0.75 |
0.86 |
8 |
A" |
735 |
735 |
149.15 |
2.89 |
0.75 |
0.86 |
9 |
A" |
211 |
211 |
0.00 |
3.48 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4193.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4193.1 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.027 |
|
|
|
2 |
H |
0.188 |
|
|
|
3 |
Br |
-0.046 |
|
|
|
4 |
Cl |
-0.057 |
|
|
|
5 |
Cl |
-0.057 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.894 |
0.504 |
0.000 |
1.027 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.648 |
-0.423 |
0.000 |
y |
-0.423 |
-49.603 |
0.000 |
z |
0.000 |
0.000 |
-49.908 |
|
Traceless |
| x | y | z |
x |
2.107 |
-0.423 |
0.000 |
y |
-0.423 |
-0.825 |
0.000 |
z |
0.000 |
0.000 |
-1.282 |
|
Polar |
3z2-r2 | -2.565 |
x2-y2 | 1.955 |
xy | -0.423 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.348 |
1.888 |
0.000 |
y |
1.888 |
8.797 |
0.000 |
z |
0.000 |
0.000 |
8.957 |
<r2> (average value of r
2) Å
2
<r2> |
236.387 |
(<r2>)1/2 |
15.375 |