Vibrational Frequencies calculated at mPW1PW91/Def2TZVPP
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 |
3041 |
3041 |
18.77 |
149.90 |
0.00 |
0.00 |
2 |
A1 |
1155 |
1155 |
0.08 |
87.46 |
0.16 |
0.27 |
3 |
A1 |
609 |
609 |
81.63 |
13.24 |
0.11 |
0.21 |
4 |
A1 |
300 |
300 |
14.72 |
21.86 |
0.16 |
0.27 |
5 |
E |
3124 |
3124 |
10.48 |
111.48 |
0.75 |
0.86 |
5 |
E |
3124 |
3124 |
10.48 |
111.55 |
0.75 |
0.86 |
6 |
E |
1448 |
1448 |
0.00 |
1.05 |
0.75 |
0.86 |
6 |
E |
1448 |
1448 |
0.00 |
1.05 |
0.75 |
0.86 |
7 |
E |
582 |
582 |
74.39 |
4.19 |
0.75 |
0.86 |
7 |
E |
582 |
582 |
74.39 |
4.19 |
0.75 |
0.86 |
8 |
E |
102 |
102 |
26.38 |
1.01 |
0.75 |
0.86 |
8 |
E |
102 |
102 |
26.38 |
1.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7807.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7807.1 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 mPW1PW91/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.654 |
|
|
|
2 |
Mg |
0.768 |
|
|
|
3 |
Br |
-0.470 |
|
|
|
4 |
H |
0.119 |
|
|
|
5 |
H |
0.119 |
|
|
|
6 |
H |
0.119 |
|
|
|
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 |
-2.130 |
2.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.485 |
0.000 |
0.000 |
y |
0.000 |
-34.485 |
0.000 |
z |
0.000 |
0.000 |
-43.580 |
|
Traceless |
| x | y | z |
x |
4.548 |
0.000 |
0.000 |
y |
0.000 |
4.548 |
0.000 |
z |
0.000 |
0.000 |
-9.095 |
|
Polar |
3z2-r2 | -18.190 |
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 |
7.249 |
0.000 |
0.000 |
y |
0.000 |
7.249 |
0.000 |
z |
0.000 |
0.000 |
11.488 |
<r2> (average value of r
2) Å
2
<r2> |
193.919 |
(<r2>)1/2 |
13.925 |