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 |
3035 |
2915 |
18.60 |
105.22 |
0.00 |
0.00 |
2 |
A1 |
1209 |
1161 |
4.70 |
55.87 |
0.08 |
0.14 |
3 |
A1 |
607 |
583 |
64.85 |
11.29 |
0.08 |
0.16 |
4 |
A1 |
304 |
292 |
13.48 |
21.25 |
0.18 |
0.31 |
5 |
E |
3112 |
2988 |
13.95 |
125.90 |
0.75 |
0.86 |
5 |
E |
3112 |
2988 |
13.95 |
125.91 |
0.75 |
0.86 |
6 |
E |
1495 |
1436 |
0.03 |
4.64 |
0.75 |
0.86 |
6 |
E |
1495 |
1436 |
0.03 |
4.64 |
0.75 |
0.86 |
7 |
E |
622 |
598 |
83.94 |
2.28 |
0.75 |
0.86 |
7 |
E |
622 |
598 |
83.94 |
2.28 |
0.75 |
0.86 |
8 |
E |
125 |
120 |
22.03 |
0.53 |
0.75 |
0.86 |
8 |
E |
125 |
120 |
22.03 |
0.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7931.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 7616.5 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 |
-0.754 |
|
|
|
2 |
Mg |
0.559 |
|
|
|
3 |
Br |
-0.290 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
H |
0.161 |
|
|
|
6 |
H |
0.161 |
|
|
|
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 |
-2.115 |
2.115 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
193.664 |
(<r2>)1/2 |
13.916 |