Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
2958 |
2920 |
30.12 |
182.20 |
0.00 |
0.00 |
2 |
A1 |
1130 |
1115 |
2.93 |
132.13 |
0.19 |
0.31 |
3 |
A1 |
584 |
576 |
77.58 |
16.47 |
0.16 |
0.28 |
4 |
A1 |
283 |
279 |
15.93 |
29.19 |
0.14 |
0.24 |
5 |
E |
3036 |
2996 |
15.57 |
120.26 |
0.75 |
0.86 |
5 |
E |
3036 |
2996 |
15.58 |
120.27 |
0.75 |
0.86 |
6 |
E |
1425 |
1406 |
0.08 |
0.21 |
0.75 |
0.86 |
6 |
E |
1425 |
1406 |
0.08 |
0.21 |
0.75 |
0.86 |
7 |
E |
573 |
566 |
66.06 |
9.19 |
0.75 |
0.86 |
7 |
E |
573 |
566 |
66.07 |
9.22 |
0.75 |
0.86 |
8 |
E |
96 |
94 |
24.98 |
1.91 |
0.75 |
0.86 |
8 |
E |
96 |
94 |
24.98 |
1.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7606.5 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 7507.6 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.868 |
|
|
|
2 |
Mg |
0.784 |
|
|
|
3 |
Br |
-0.339 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
H |
0.141 |
|
|
|
6 |
H |
0.141 |
|
|
|
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 |
-2.212 |
2.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.782 |
0.000 |
0.000 |
y |
0.000 |
-34.782 |
0.000 |
z |
0.000 |
0.000 |
-43.970 |
|
Traceless |
| x | y | z |
x |
4.594 |
0.000 |
0.000 |
y |
0.000 |
4.594 |
0.000 |
z |
0.000 |
0.000 |
-9.188 |
|
Polar |
3z2-r2 | -18.376 |
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 |
8.179 |
0.000 |
0.000 |
y |
0.000 |
8.179 |
0.000 |
z |
0.000 |
0.000 |
13.244 |
<r2> (average value of r
2) Å
2
<r2> |
197.870 |
(<r2>)1/2 |
14.067 |