Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
1753 |
1593 |
0.00 |
121.54 |
0.39 |
0.57 |
2 |
Ag |
288 |
262 |
0.00 |
14.87 |
0.11 |
0.19 |
3 |
Ag |
160 |
145 |
0.00 |
2.06 |
0.48 |
0.65 |
4 |
Au |
62 |
56 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
692 |
628 |
27.09 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
206 |
188 |
0.07 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
578 |
525 |
0.00 |
1.71 |
0.75 |
0.86 |
8 |
B2u |
836 |
759 |
81.83 |
0.00 |
0.01 |
0.00 |
9 |
B2u |
130 |
118 |
0.18 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
981 |
891 |
0.00 |
13.58 |
0.75 |
0.86 |
11 |
B3g |
231 |
210 |
0.00 |
3.10 |
0.75 |
0.86 |
12 |
B3u |
280 |
255 |
0.66 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3097.8 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2814.7 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.100 |
|
|
|
2 |
C |
0.100 |
|
|
|
3 |
Br |
-0.050 |
|
|
|
4 |
Br |
-0.050 |
|
|
|
5 |
Br |
-0.050 |
|
|
|
6 |
Br |
-0.050 |
|
|
|
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 |
-85.864 |
0.000 |
0.000 |
y |
0.000 |
-80.640 |
0.000 |
z |
0.000 |
0.000 |
-83.548 |
|
Traceless |
| x | y | z |
x |
-3.770 |
0.000 |
0.000 |
y |
0.000 |
4.066 |
0.000 |
z |
0.000 |
0.000 |
-0.296 |
|
Polar |
3z2-r2 | -0.593 |
x2-y2 | -5.224 |
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 |
10.302 |
0.000 |
0.000 |
y |
0.000 |
17.793 |
0.000 |
z |
0.000 |
0.000 |
18.957 |
<r2> (average value of r
2) Å
2
<r2> |
802.250 |
(<r2>)1/2 |
28.324 |