Vibrational Frequencies calculated at SVWN/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 |
Ag |
1569 |
1554 |
0.00 |
64.33 |
0.26 |
0.41 |
2 |
Ag |
279 |
277 |
0.00 |
11.29 |
0.12 |
0.22 |
3 |
Ag |
143 |
142 |
0.00 |
2.28 |
0.63 |
0.77 |
4 |
Au |
57 |
57 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
653 |
647 |
30.23 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
188 |
186 |
0.10 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
490 |
485 |
0.00 |
0.07 |
0.75 |
0.86 |
8 |
B2u |
791 |
783 |
135.45 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
115 |
114 |
0.18 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
886 |
877 |
0.00 |
0.19 |
0.75 |
0.86 |
11 |
B3g |
216 |
214 |
0.00 |
1.96 |
0.75 |
0.86 |
12 |
B3u |
240 |
238 |
2.61 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2813.6 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 2786.4 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 SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.142 |
|
|
|
2 |
C |
-0.142 |
|
|
|
3 |
Br |
0.071 |
|
|
|
4 |
Br |
0.071 |
|
|
|
5 |
Br |
0.071 |
|
|
|
6 |
Br |
0.071 |
|
|
|
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 |
-84.735 |
0.000 |
0.000 |
y |
0.000 |
-78.513 |
0.000 |
z |
0.000 |
0.000 |
-81.700 |
|
Traceless |
| x | y | z |
x |
-4.628 |
0.000 |
0.000 |
y |
0.000 |
4.704 |
0.000 |
z |
0.000 |
0.000 |
-0.076 |
|
Polar |
3z2-r2 | -0.152 |
x2-y2 | -6.221 |
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 |
7.936 |
0.000 |
0.000 |
y |
0.000 |
18.016 |
0.000 |
z |
0.000 |
0.000 |
18.465 |
<r2> (average value of r
2) Å
2
<r2> |
786.604 |
(<r2>)1/2 |
28.046 |