Vibrational Frequencies calculated at PBEPBE/6-31+G**
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 |
2973 |
2939 |
25.54 |
172.42 |
0.00 |
0.01 |
2 |
A1 |
1126 |
1113 |
0.81 |
133.26 |
0.13 |
0.23 |
3 |
A1 |
595 |
588 |
74.49 |
12.63 |
0.15 |
0.26 |
4 |
A1 |
292 |
288 |
15.82 |
29.00 |
0.17 |
0.29 |
5 |
E |
3065 |
3030 |
8.83 |
125.22 |
0.75 |
0.86 |
5 |
E |
3065 |
3030 |
8.83 |
125.22 |
0.75 |
0.86 |
6 |
E |
1413 |
1397 |
0.41 |
0.91 |
0.75 |
0.86 |
6 |
E |
1413 |
1397 |
0.41 |
0.91 |
0.75 |
0.86 |
7 |
E |
602 |
595 |
72.57 |
5.47 |
0.75 |
0.86 |
7 |
E |
602 |
595 |
72.57 |
5.47 |
0.75 |
0.86 |
8 |
E |
152 |
150 |
21.86 |
1.25 |
0.75 |
0.86 |
8 |
E |
152 |
150 |
21.86 |
1.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7723.7 cm
-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7635.6 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 PBEPBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.900 |
|
|
|
2 |
Mg |
0.751 |
|
|
|
3 |
Br |
-0.383 |
|
|
|
4 |
H |
0.177 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.177 |
|
|
|
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 |
-2.244 |
2.244 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.104 |
0.000 |
0.000 |
y |
0.000 |
-35.104 |
0.000 |
z |
0.000 |
0.000 |
-43.408 |
|
Traceless |
| x | y | z |
x |
4.152 |
0.000 |
0.000 |
y |
0.000 |
4.152 |
0.000 |
z |
0.000 |
0.000 |
-8.304 |
|
Polar |
3z2-r2 | -16.609 |
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 |
6.943 |
0.000 |
0.000 |
y |
0.000 |
6.943 |
0.000 |
z |
0.000 |
0.000 |
13.016 |
<r2> (average value of r
2) Å
2
<r2> |
196.251 |
(<r2>)1/2 |
14.009 |