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' |
1991 |
1991 |
244.57 |
7.78 |
0.20 |
0.33 |
2 |
A' |
831 |
831 |
214.88 |
3.65 |
0.45 |
0.62 |
3 |
A' |
585 |
585 |
152.33 |
10.54 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1703.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1703.4 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 M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.382 |
|
|
|
2 |
N |
0.596 |
|
|
|
3 |
O |
-0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.059 |
0.903 |
0.000 |
1.391 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.656 |
-0.356 |
0.000 |
y |
-0.356 |
-16.066 |
0.000 |
z |
0.000 |
0.000 |
-14.544 |
|
Traceless |
| x | y | z |
x |
-1.351 |
-0.356 |
0.000 |
y |
-0.356 |
-0.465 |
0.000 |
z |
0.000 |
0.000 |
1.817 |
|
Polar |
3z2-r2 | 3.634 |
x2-y2 | -0.591 |
xy | -0.356 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.144 |
0.509 |
0.000 |
y |
0.509 |
2.198 |
0.000 |
z |
0.000 |
0.000 |
1.582 |
<r2> (average value of r
2) Å
2
<r2> |
32.227 |
(<r2>)1/2 |
5.677 |