Vibrational Frequencies calculated at B97D3/aug-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 |
Ag |
1531 |
1531 |
0.00 |
60.74 |
0.32 |
0.49 |
2 |
Ag |
259 |
259 |
0.00 |
15.64 |
0.10 |
0.18 |
3 |
Ag |
144 |
144 |
0.00 |
2.17 |
0.54 |
0.70 |
4 |
Au |
53 |
53 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
613 |
613 |
38.13 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
186 |
186 |
0.18 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
441 |
441 |
0.00 |
0.01 |
0.75 |
0.86 |
8 |
B2u |
713 |
713 |
147.03 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
115 |
115 |
0.17 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
825 |
825 |
0.00 |
3.80 |
0.75 |
0.86 |
11 |
B3g |
205 |
205 |
0.00 |
2.38 |
0.75 |
0.86 |
12 |
B3u |
239 |
239 |
1.78 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2663.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2663.0 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.412 |
|
|
|
2 |
C |
-0.412 |
|
|
|
3 |
Br |
0.206 |
|
|
|
4 |
Br |
0.206 |
|
|
|
5 |
Br |
0.206 |
|
|
|
6 |
Br |
0.206 |
|
|
|
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 |
-84.917 |
0.000 |
0.000 |
y |
0.000 |
-78.667 |
0.000 |
z |
0.000 |
0.000 |
-81.808 |
|
Traceless |
| x | y | z |
x |
-4.679 |
0.000 |
0.000 |
y |
0.000 |
4.695 |
0.000 |
z |
0.000 |
0.000 |
-0.016 |
|
Polar |
3z2-r2 | -0.031 |
x2-y2 | -6.250 |
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 |
10.797 |
0.000 |
0.000 |
y |
0.000 |
20.072 |
0.000 |
z |
0.000 |
0.000 |
20.697 |
<r2> (average value of r
2) Å
2
<r2> |
821.684 |
(<r2>)1/2 |
28.665 |