Vibrational Frequencies calculated at B1B95/STO-3G
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 |
1703 |
1504 |
0.00 |
16.57 |
0.27 |
0.42 |
2 |
Ag |
299 |
264 |
0.00 |
9.79 |
0.18 |
0.30 |
3 |
Ag |
147 |
129 |
0.00 |
2.92 |
0.67 |
0.80 |
4 |
Au |
62 |
55 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
712 |
629 |
57.55 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
205 |
181 |
0.23 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
524 |
463 |
0.00 |
4.21 |
0.75 |
0.86 |
8 |
B2u |
917 |
810 |
136.94 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
113 |
100 |
0.45 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
1047 |
925 |
0.00 |
1.95 |
0.75 |
0.86 |
11 |
B3g |
235 |
208 |
0.00 |
3.05 |
0.75 |
0.86 |
12 |
B3u |
273 |
241 |
0.14 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3118.3 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 2753.4 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 B1B95/STO-3G
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 |
-75.871 |
0.000 |
0.000 |
y |
0.000 |
-76.128 |
0.000 |
z |
0.000 |
0.000 |
-76.712 |
|
Traceless |
| x | y | z |
x |
0.549 |
0.000 |
0.000 |
y |
0.000 |
0.163 |
0.000 |
z |
0.000 |
0.000 |
-0.712 |
|
Polar |
3z2-r2 | -1.425 |
x2-y2 | 0.257 |
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 |
0.814 |
0.000 |
0.000 |
y |
0.000 |
9.005 |
0.000 |
z |
0.000 |
0.000 |
8.188 |
<r2> (average value of r
2) Å
2
<r2> |
803.971 |
(<r2>)1/2 |
28.354 |