Vibrational Frequencies calculated at B2PLYP/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1565 |
1565 |
0.00 |
47.63 |
0.28 |
0.44 |
2 |
Ag |
269 |
269 |
0.00 |
11.26 |
0.17 |
0.30 |
3 |
Ag |
149 |
149 |
0.00 |
3.05 |
0.66 |
0.79 |
4 |
Au |
55 |
55 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
636 |
636 |
29.91 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
193 |
193 |
0.23 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
472 |
472 |
0.00 |
0.60 |
0.75 |
0.86 |
8 |
B2u |
762 |
762 |
122.62 |
0.00 |
0.49 |
0.66 |
9 |
B2u |
120 |
120 |
0.16 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
887 |
887 |
0.00 |
1.77 |
0.75 |
0.86 |
11 |
B3g |
213 |
213 |
0.00 |
3.13 |
0.75 |
0.86 |
12 |
B3u |
250 |
250 |
3.04 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2784.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2784.9 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 B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.213 |
|
|
|
2 |
C |
-0.213 |
|
|
|
3 |
Br |
0.106 |
|
|
|
4 |
Br |
0.106 |
|
|
|
5 |
Br |
0.106 |
|
|
|
6 |
Br |
0.106 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-85.770 |
0.000 |
0.000 |
y |
0.000 |
-79.070 |
0.000 |
z |
0.000 |
0.000 |
-82.328 |
|
Traceless |
| x | y | z |
x |
-5.071 |
0.000 |
0.000 |
y |
0.000 |
4.979 |
0.000 |
z |
0.000 |
0.000 |
0.092 |
|
Polar |
3z2-r2 | 0.184 |
x2-y2 | -6.700 |
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 |
5.895 |
0.000 |
0.000 |
y |
0.000 |
16.245 |
0.000 |
z |
0.000 |
0.000 |
16.320 |
<r2> (average value of r
2) Å
2
<r2> |
813.889 |
(<r2>)1/2 |
28.529 |