Vibrational Frequencies calculated at B3LYP/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3067 |
2946 |
2.60 |
|
|
|
2 |
A1 |
1419 |
1364 |
6.15 |
|
|
|
3 |
A1 |
1059 |
1018 |
8.80 |
|
|
|
4 |
A1 |
408 |
392 |
6.16 |
|
|
|
5 |
A1 |
217 |
208 |
0.03 |
|
|
|
6 |
A2 |
301 |
289 |
0.00 |
|
|
|
7 |
E |
3155 |
3031 |
2.66 |
|
|
|
7 |
E |
3155 |
3031 |
2.66 |
|
|
|
8 |
E |
1489 |
1430 |
2.98 |
|
|
|
8 |
E |
1489 |
1430 |
2.98 |
|
|
|
9 |
E |
1091 |
1049 |
51.46 |
|
|
|
9 |
E |
1091 |
1049 |
51.45 |
|
|
|
10 |
E |
601 |
578 |
95.54 |
|
|
|
10 |
E |
601 |
578 |
95.52 |
|
|
|
11 |
E |
275 |
265 |
2.56 |
|
|
|
11 |
E |
275 |
265 |
2.56 |
|
|
|
12 |
E |
152 |
147 |
0.00 |
|
|
|
12 |
E |
152 |
147 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9999.8 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 9607.8 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.058 |
|
|
|
2 |
C |
-0.287 |
|
|
|
3 |
Br |
-0.035 |
|
|
|
4 |
Br |
-0.035 |
|
|
|
5 |
Br |
-0.035 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.149 |
|
|
|
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 |
1.674 |
1.674 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-66.561 |
0.000 |
0.000 |
y |
0.000 |
-66.561 |
0.000 |
z |
0.000 |
0.000 |
-63.560 |
|
Traceless |
| x | y | z |
x |
-1.500 |
0.000 |
0.000 |
y |
0.000 |
-1.500 |
0.000 |
z |
0.000 |
0.000 |
3.001 |
|
Polar |
3z2-r2 | 6.001 |
x2-y2 | 0.000 |
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 |
11.626 |
0.000 |
0.000 |
y |
0.000 |
11.626 |
0.000 |
z |
0.000 |
0.000 |
8.810 |
<r2> (average value of r
2) Å
2
<r2> |
449.009 |
(<r2>)1/2 |
21.190 |