Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
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' |
1866 |
1777 |
163.25 |
|
|
|
2 |
A' |
1088 |
1036 |
12.33 |
|
|
|
3 |
A' |
891 |
849 |
43.49 |
|
|
|
4 |
A' |
657 |
625 |
148.43 |
|
|
|
5 |
A' |
361 |
344 |
0.49 |
|
|
|
6 |
A" |
416 |
397 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2639.6 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 2513.9 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.159 |
|
|
|
2 |
O |
-0.025 |
|
|
|
3 |
N |
0.346 |
|
|
|
4 |
O |
-0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.359 |
0.060 |
0.000 |
0.364 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.490 |
-0.170 |
0.000 |
y |
-0.170 |
-21.182 |
0.000 |
z |
0.000 |
0.000 |
-19.326 |
|
Traceless |
| x | y | z |
x |
-0.236 |
-0.170 |
0.000 |
y |
-0.170 |
-1.274 |
0.000 |
z |
0.000 |
0.000 |
1.510 |
|
Polar |
3z2-r2 | 3.020 |
x2-y2 | 0.692 |
xy | -0.170 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.201 |
0.447 |
0.000 |
y |
0.447 |
3.185 |
0.000 |
z |
0.000 |
0.000 |
1.627 |
<r2> (average value of r
2) Å
2
<r2> |
55.222 |
(<r2>)1/2 |
7.431 |