Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
1827 |
1740 |
218.92 |
|
|
|
2 |
A' |
968 |
922 |
19.21 |
|
|
|
3 |
A' |
838 |
798 |
84.03 |
|
|
|
4 |
A' |
543 |
518 |
105.28 |
|
|
|
5 |
A' |
280 |
267 |
0.96 |
|
|
|
6 |
A" |
420 |
400 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2438.3 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2322.0 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.114 |
|
|
|
2 |
O |
0.200 |
|
|
|
3 |
N |
-0.125 |
|
|
|
4 |
O |
0.039 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.581 |
0.116 |
0.000 |
0.593 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.440 |
-0.266 |
0.000 |
y |
-0.266 |
-21.971 |
0.000 |
z |
0.000 |
0.000 |
-19.864 |
|
Traceless |
| x | y | z |
x |
-0.523 |
-0.266 |
0.000 |
y |
-0.266 |
-1.319 |
0.000 |
z |
0.000 |
0.000 |
1.842 |
|
Polar |
3z2-r2 | 3.684 |
x2-y2 | 0.530 |
xy | -0.266 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.868 |
0.558 |
0.000 |
y |
0.558 |
3.734 |
0.000 |
z |
0.000 |
0.000 |
1.821 |
<r2> (average value of r
2) Å
2
<r2> |
57.452 |
(<r2>)1/2 |
7.580 |