Vibrational Frequencies calculated at HF/aug-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 |
3124 |
2838 |
39.37 |
156.90 |
0.01 |
0.01 |
2 |
A1 |
1263 |
1148 |
0.01 |
89.17 |
0.22 |
0.36 |
3 |
A1 |
616 |
560 |
87.02 |
15.45 |
0.19 |
0.32 |
4 |
A1 |
304 |
276 |
17.00 |
18.35 |
0.13 |
0.23 |
5 |
E |
3190 |
2898 |
25.65 |
117.60 |
0.75 |
0.86 |
5 |
E |
3190 |
2898 |
25.65 |
117.60 |
0.75 |
0.86 |
6 |
E |
1562 |
1419 |
0.06 |
0.20 |
0.75 |
0.86 |
6 |
E |
1562 |
1419 |
0.06 |
0.20 |
0.75 |
0.86 |
7 |
E |
605 |
550 |
80.38 |
8.04 |
0.75 |
0.86 |
7 |
E |
605 |
550 |
80.38 |
8.04 |
0.75 |
0.86 |
8 |
E |
106 |
96 |
34.73 |
1.16 |
0.75 |
0.86 |
8 |
E |
106 |
96 |
34.73 |
1.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8116.0 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7373.4 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 HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.963 |
|
|
|
2 |
Mg |
0.802 |
|
|
|
3 |
Br |
-0.488 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
H |
0.216 |
|
|
|
6 |
H |
0.216 |
|
|
|
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 |
-2.161 |
2.161 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.542 |
0.000 |
0.000 |
y |
0.000 |
-34.542 |
0.000 |
z |
0.000 |
0.000 |
-46.184 |
|
Traceless |
| x | y | z |
x |
5.821 |
0.000 |
0.000 |
y |
0.000 |
5.821 |
0.000 |
z |
0.000 |
0.000 |
-11.641 |
|
Polar |
3z2-r2 | -23.282 |
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 |
7.331 |
0.000 |
0.000 |
y |
0.000 |
7.331 |
0.000 |
z |
0.000 |
0.000 |
10.700 |
<r2> (average value of r
2) Å
2
<r2> |
196.172 |
(<r2>)1/2 |
14.006 |