Vibrational Frequencies calculated at wB97X-D/cc-pVQZ
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 |
3033 |
3033 |
22.71 |
164.39 |
0.00 |
0.00 |
2 |
A1 |
1174 |
1174 |
0.07 |
80.56 |
0.20 |
0.33 |
3 |
A1 |
606 |
606 |
89.18 |
12.23 |
0.13 |
0.24 |
4 |
A1 |
300 |
300 |
14.89 |
18.87 |
0.14 |
0.25 |
5 |
E |
3113 |
3113 |
13.16 |
109.80 |
0.75 |
0.86 |
5 |
E |
3113 |
3113 |
13.16 |
110.27 |
0.75 |
0.86 |
6 |
E |
1456 |
1456 |
0.01 |
0.30 |
0.75 |
0.86 |
6 |
E |
1456 |
1456 |
0.01 |
0.30 |
0.75 |
0.86 |
7 |
E |
583 |
583 |
77.97 |
6.18 |
0.75 |
0.86 |
7 |
E |
583 |
583 |
77.94 |
6.21 |
0.75 |
0.86 |
8 |
E |
100 |
100 |
29.40 |
0.97 |
0.75 |
0.86 |
8 |
E |
100 |
100 |
29.39 |
0.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7808.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7808.8 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 wB97X-D/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.113 |
|
|
|
2 |
Mg |
0.571 |
|
|
|
3 |
Br |
-0.383 |
|
|
|
4 |
H |
-0.025 |
|
|
|
5 |
H |
-0.025 |
|
|
|
6 |
H |
-0.025 |
|
|
|
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 |
-2.137 |
2.137 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.474 |
0.000 |
0.000 |
y |
0.000 |
-34.474 |
0.000 |
z |
0.000 |
0.000 |
-44.125 |
|
Traceless |
| x | y | z |
x |
4.826 |
0.000 |
0.000 |
y |
0.000 |
4.826 |
0.000 |
z |
0.000 |
0.000 |
-9.651 |
|
Polar |
3z2-r2 | -19.302 |
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 |
7.495 |
0.000 |
0.000 |
y |
0.000 |
7.494 |
0.000 |
z |
0.000 |
0.000 |
11.473 |
<r2> (average value of r
2) Å
2
<r2> |
193.890 |
(<r2>)1/2 |
13.924 |