Vibrational Frequencies calculated at HF/3-21G*
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 |
1769 |
1597 |
0.00 |
76.74 |
0.40 |
0.57 |
2 |
Ag |
289 |
261 |
0.00 |
13.90 |
0.15 |
0.26 |
3 |
Ag |
155 |
140 |
0.00 |
2.70 |
0.64 |
0.78 |
4 |
Au |
67 |
60 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
701 |
632 |
22.29 |
0.00 |
0.75 |
0.86 |
6 |
B1u |
200 |
181 |
0.08 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
612 |
552 |
0.00 |
6.37 |
0.75 |
0.86 |
8 |
B2u |
853 |
770 |
72.58 |
0.00 |
0.58 |
0.73 |
9 |
B2u |
128 |
115 |
0.20 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
1007 |
909 |
0.00 |
13.34 |
0.75 |
0.86 |
11 |
B3g |
238 |
215 |
0.00 |
4.22 |
0.75 |
0.86 |
12 |
B3u |
275 |
248 |
2.40 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3145.7 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2839.3 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.130 |
|
|
|
2 |
C |
-0.130 |
|
|
|
3 |
Br |
0.065 |
|
|
|
4 |
Br |
0.065 |
|
|
|
5 |
Br |
0.065 |
|
|
|
6 |
Br |
0.065 |
|
|
|
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 |
-85.216 |
0.000 |
0.000 |
y |
0.000 |
-77.906 |
0.000 |
z |
0.000 |
0.000 |
-81.241 |
|
Traceless |
| x | y | z |
x |
-5.643 |
0.000 |
0.000 |
y |
0.000 |
5.322 |
0.000 |
z |
0.000 |
0.000 |
0.321 |
|
Polar |
3z2-r2 | 0.641 |
x2-y2 | -7.310 |
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 |
5.789 |
0.000 |
0.000 |
y |
0.000 |
14.202 |
0.000 |
z |
0.000 |
0.000 |
15.064 |
<r2> (average value of r
2) Å
2
<r2> |
802.938 |
(<r2>)1/2 |
28.336 |