Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
?a |
622 |
594 |
81.09 |
13.90 |
0.18 |
0.30 |
2 |
?a |
583 |
557 |
69.20 |
4.58 |
0.75 |
0.86 |
3 |
?a |
583 |
557 |
69.15 |
4.61 |
0.75 |
0.86 |
4 |
A1 |
3057 |
2922 |
15.85 |
200.91 |
0.00 |
0.00 |
5 |
A1 |
1150 |
1099 |
0.40 |
99.70 |
0.28 |
0.44 |
5 |
A1 |
304 |
291 |
15.88 |
24.10 |
0.14 |
0.24 |
6 |
E |
3138 |
2999 |
6.50 |
93.09 |
0.75 |
0.86 |
6 |
E |
3138 |
2999 |
6.58 |
95.94 |
0.75 |
0.86 |
7 |
E |
1453 |
1389 |
0.00 |
0.21 |
0.75 |
0.86 |
7 |
E |
1453 |
1388 |
0.00 |
0.23 |
0.74 |
0.85 |
8 |
E |
98 |
94 |
26.79 |
1.78 |
0.75 |
0.86 |
8 |
E |
98 |
94 |
26.76 |
1.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7837.9 cm
-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 7490.7 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 M06-2X/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.022 |
|
|
|
2 |
Mg |
0.467 |
|
|
|
3 |
Br |
-0.259 |
|
|
|
4 |
H |
0.271 |
|
|
|
5 |
H |
0.271 |
|
|
|
6 |
H |
0.271 |
|
|
|
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 |
-2.206 |
2.206 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.735 |
0.000 |
0.000 |
y |
0.000 |
-34.735 |
0.000 |
z |
0.000 |
0.000 |
-43.577 |
|
Traceless |
| x | y | z |
x |
4.421 |
0.000 |
0.000 |
y |
0.000 |
4.421 |
0.000 |
z |
0.000 |
0.000 |
-8.843 |
|
Polar |
3z2-r2 | -17.685 |
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 |
7.747 |
0.000 |
0.000 |
y |
0.000 |
7.747 |
-0.001 |
z |
0.000 |
-0.001 |
12.149 |
<r2> (average value of r
2) Å
2
<r2> |
193.125 |
(<r2>)1/2 |
13.897 |