Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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 |
3040 |
2911 |
18.86 |
135.50 |
0.00 |
0.00 |
2 |
A1 |
1153 |
1104 |
3.39 |
58.61 |
0.11 |
0.20 |
3 |
A1 |
606 |
580 |
71.49 |
12.58 |
0.09 |
0.17 |
4 |
A1 |
301 |
288 |
13.91 |
20.19 |
0.20 |
0.33 |
5 |
E |
3129 |
2997 |
11.41 |
132.81 |
0.75 |
0.86 |
5 |
E |
3129 |
2997 |
11.41 |
132.82 |
0.75 |
0.86 |
6 |
E |
1441 |
1380 |
0.02 |
3.76 |
0.75 |
0.86 |
6 |
E |
1441 |
1380 |
0.02 |
3.76 |
0.75 |
0.86 |
7 |
E |
586 |
561 |
80.56 |
4.13 |
0.75 |
0.86 |
7 |
E |
586 |
561 |
80.56 |
4.13 |
0.75 |
0.86 |
8 |
E |
104 |
99 |
24.76 |
0.65 |
0.75 |
0.86 |
8 |
E |
104 |
99 |
24.76 |
0.65 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7810.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 7479.7 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.330 |
|
|
|
2 |
Mg |
0.545 |
|
|
|
3 |
Br |
-0.330 |
|
|
|
4 |
H |
0.038 |
|
|
|
5 |
H |
0.038 |
|
|
|
6 |
H |
0.038 |
|
|
|
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 |
-2.121 |
2.121 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.519 |
0.000 |
0.000 |
y |
0.000 |
-34.519 |
0.000 |
z |
0.000 |
0.000 |
-43.547 |
|
Traceless |
| x | y | z |
x |
4.514 |
0.000 |
0.000 |
y |
0.000 |
4.514 |
0.000 |
z |
0.000 |
0.000 |
-9.028 |
|
Polar |
3z2-r2 | -18.055 |
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 |
5.980 |
0.000 |
0.000 |
y |
0.000 |
5.980 |
0.000 |
z |
0.000 |
0.000 |
10.692 |
<r2> (average value of r
2) Å
2
<r2> |
195.739 |
(<r2>)1/2 |
13.991 |