Vibrational Frequencies calculated at M06-2X/aug-cc-pVDZ
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' |
1868 |
1868 |
194.72 |
|
|
|
2 |
A' |
1057 |
1057 |
15.00 |
|
|
|
3 |
A' |
872 |
872 |
50.61 |
|
|
|
4 |
A' |
605 |
605 |
165.55 |
|
|
|
5 |
A' |
345 |
345 |
0.71 |
|
|
|
6 |
A" |
406 |
406 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2576.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2576.6 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 M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.293 |
|
|
|
2 |
O |
-0.005 |
|
|
|
3 |
N |
0.561 |
|
|
|
4 |
O |
-0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.552 |
-0.021 |
0.000 |
0.552 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.243 |
-0.153 |
0.000 |
y |
-0.153 |
-21.819 |
0.000 |
z |
0.000 |
0.000 |
-20.002 |
|
Traceless |
| x | y | z |
x |
-0.333 |
-0.153 |
0.000 |
y |
-0.153 |
-1.197 |
0.000 |
z |
0.000 |
0.000 |
1.529 |
|
Polar |
3z2-r2 | 3.058 |
x2-y2 | 0.576 |
xy | -0.153 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.749 |
0.462 |
0.000 |
y |
0.462 |
3.744 |
0.000 |
z |
0.000 |
0.000 |
2.043 |
<r2> (average value of r
2) Å
2
<r2> |
56.231 |
(<r2>)1/2 |
7.499 |