Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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' |
3234 |
3097 |
1.11 |
107.71 |
0.26 |
0.41 |
2 |
A' |
632 |
605 |
10.89 |
5.86 |
0.44 |
0.61 |
3 |
A' |
471 |
451 |
22.25 |
11.71 |
0.05 |
0.10 |
4 |
A' |
186 |
179 |
0.06 |
4.48 |
0.54 |
0.70 |
5 |
A" |
1177 |
1127 |
57.81 |
2.39 |
0.75 |
0.86 |
6 |
A" |
771 |
739 |
133.46 |
1.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3235.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3098.1 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.185 |
|
|
|
2 |
H |
0.111 |
|
|
|
3 |
Br |
0.037 |
|
|
|
4 |
Br |
0.037 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.504 |
0.581 |
0.000 |
0.769 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.196 |
-0.966 |
0.001 |
y |
-0.966 |
-40.655 |
0.007 |
z |
0.001 |
0.007 |
-40.964 |
|
Traceless |
| x | y | z |
x |
-2.386 |
-0.966 |
0.001 |
y |
-0.966 |
1.425 |
0.007 |
z |
0.001 |
0.007 |
0.961 |
|
Polar |
3z2-r2 | 1.922 |
x2-y2 | -2.541 |
xy | -0.966 |
xz | 0.001 |
yz | 0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.269 |
-0.204 |
0.001 |
y |
-0.204 |
4.746 |
0.003 |
z |
0.001 |
0.003 |
9.392 |
<r2> (average value of r
2) Å
2
<r2> |
218.556 |
(<r2>)1/2 |
14.784 |