Vibrational Frequencies calculated at M06-2X/STO-3G
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 |
1127 |
1127 |
243.85 |
2.68 |
0.73 |
0.84 |
2 |
A1 |
721 |
721 |
60.06 |
4.39 |
0.04 |
0.08 |
3 |
A1 |
353 |
353 |
0.05 |
5.21 |
0.38 |
0.55 |
4 |
E |
1374 |
1374 |
138.09 |
0.33 |
0.75 |
0.86 |
4 |
E |
1374 |
1374 |
138.00 |
0.33 |
0.75 |
0.86 |
5 |
E |
495 |
495 |
6.84 |
1.28 |
0.75 |
0.86 |
5 |
E |
495 |
495 |
6.84 |
1.28 |
0.75 |
0.86 |
6 |
E |
286 |
286 |
0.76 |
1.77 |
0.75 |
0.86 |
6 |
E |
286 |
286 |
0.76 |
1.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3254.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3254.8 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 M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.288 |
|
|
|
2 |
Br |
-0.041 |
|
|
|
3 |
F |
-0.082 |
|
|
|
4 |
F |
-0.082 |
|
|
|
5 |
F |
-0.082 |
|
|
|
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 |
-0.772 |
0.772 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.356 |
0.000 |
0.000 |
y |
0.000 |
-34.356 |
0.000 |
z |
0.000 |
0.000 |
-34.046 |
|
Traceless |
| x | y | z |
x |
-0.155 |
0.000 |
0.000 |
y |
0.000 |
-0.155 |
0.000 |
z |
0.000 |
0.000 |
0.309 |
|
Polar |
3z2-r2 | 0.619 |
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 |
1.196 |
0.000 |
0.000 |
y |
0.000 |
1.197 |
0.000 |
z |
0.000 |
0.000 |
3.454 |
<r2> (average value of r
2) Å
2
<r2> |
163.279 |
(<r2>)1/2 |
12.778 |