Vibrational Frequencies calculated at B3LYPultrafine/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 |
3073 |
2944 |
2.80 |
|
|
|
2 |
A1 |
1439 |
1379 |
6.15 |
|
|
|
3 |
A1 |
1061 |
1017 |
8.41 |
|
|
|
4 |
A1 |
410 |
393 |
6.12 |
|
|
|
5 |
A1 |
217 |
208 |
0.03 |
|
|
|
6 |
A2 |
307 |
295 |
0.00 |
|
|
|
7 |
E |
3156 |
3024 |
3.01 |
|
|
|
7 |
E |
3156 |
3024 |
3.01 |
|
|
|
8 |
E |
1506 |
1443 |
3.18 |
|
|
|
8 |
E |
1506 |
1443 |
3.18 |
|
|
|
9 |
E |
1103 |
1057 |
50.82 |
|
|
|
9 |
E |
1103 |
1057 |
50.81 |
|
|
|
10 |
E |
605 |
579 |
96.39 |
|
|
|
10 |
E |
605 |
579 |
96.38 |
|
|
|
11 |
E |
277 |
266 |
2.46 |
|
|
|
11 |
E |
277 |
266 |
2.46 |
|
|
|
12 |
E |
153 |
146 |
0.00 |
|
|
|
12 |
E |
153 |
146 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10053.3 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 9631.1 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.044 |
|
|
|
2 |
C |
-0.427 |
|
|
|
3 |
Br |
-0.034 |
|
|
|
4 |
Br |
-0.034 |
|
|
|
5 |
Br |
-0.034 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.191 |
|
|
|
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 |
1.661 |
1.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-66.555 |
0.000 |
0.000 |
y |
0.000 |
-66.555 |
0.000 |
z |
0.000 |
0.000 |
-63.618 |
|
Traceless |
| x | y | z |
x |
-1.468 |
0.000 |
0.000 |
y |
0.000 |
-1.468 |
0.000 |
z |
0.000 |
0.000 |
2.937 |
|
Polar |
3z2-r2 | 5.873 |
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 |
11.602 |
0.000 |
0.000 |
y |
0.000 |
11.602 |
0.000 |
z |
0.000 |
0.000 |
8.761 |
<r2> (average value of r
2) Å
2
<r2> |
449.034 |
(<r2>)1/2 |
21.190 |