Vibrational Frequencies calculated at B3PW91/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3475 |
3353 |
99.76 |
|
|
|
2 |
Σ |
2180 |
2104 |
32.00 |
|
|
|
3 |
Σ |
613 |
591 |
1.56 |
|
|
|
4 |
Π |
659 |
636 |
43.58 |
|
|
|
4 |
Π |
659 |
636 |
43.56 |
|
|
|
5 |
Π |
321 |
309 |
7.88 |
|
|
|
5 |
Π |
321 |
309 |
7.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4112.4 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 3968.9 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 B3PW91/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.965 |
|
|
|
2 |
C |
0.391 |
|
|
|
3 |
Br |
0.117 |
|
|
|
4 |
H |
0.457 |
|
|
|
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 |
-0.204 |
0.204 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.628 |
0.000 |
0.000 |
y |
0.000 |
-30.628 |
0.000 |
z |
0.000 |
0.000 |
-22.450 |
|
Traceless |
| x | y | z |
x |
-4.089 |
0.000 |
0.000 |
y |
0.000 |
-4.089 |
0.000 |
z |
0.000 |
0.000 |
8.178 |
|
Polar |
3z2-r2 | 16.356 |
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 |
4.847 |
0.000 |
-0.000 |
y |
0.000 |
4.846 |
-0.000 |
z |
-0.000 |
-0.000 |
9.924 |
<r2> (average value of r
2) Å
2
<r2> |
84.210 |
(<r2>)1/2 |
9.177 |