Vibrational Frequencies calculated at wB97X-D/6-31G**
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' |
1948 |
1948 |
192.67 |
8.87 |
0.26 |
0.41 |
2 |
A' |
878 |
878 |
208.56 |
4.32 |
0.36 |
0.53 |
3 |
A' |
606 |
606 |
78.77 |
7.10 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1715.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1715.7 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 wB97X-D/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.272 |
|
|
|
2 |
N |
0.391 |
|
|
|
3 |
O |
-0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.671 |
0.590 |
0.000 |
0.893 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.143 |
-0.183 |
0.000 |
y |
-0.183 |
-15.423 |
0.000 |
z |
0.000 |
0.000 |
-13.986 |
|
Traceless |
| x | y | z |
x |
-1.439 |
-0.183 |
0.000 |
y |
-0.183 |
-0.358 |
0.000 |
z |
0.000 |
0.000 |
1.797 |
|
Polar |
3z2-r2 | 3.594 |
x2-y2 | -0.720 |
xy | -0.183 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.639 |
0.406 |
0.000 |
y |
0.406 |
1.538 |
0.000 |
z |
0.000 |
0.000 |
1.035 |
<r2> (average value of r
2) Å
2
<r2> |
31.900 |
(<r2>)1/2 |
5.648 |