Vibrational Frequencies calculated at B97D3/6-31G(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' |
1736 |
1736 |
196.70 |
|
|
|
2 |
A' |
1169 |
1169 |
45.09 |
|
|
|
3 |
A' |
745 |
745 |
9.47 |
|
|
|
4 |
A' |
430 |
430 |
145.37 |
|
|
|
5 |
A' |
187 |
187 |
10.36 |
|
|
|
6 |
A" |
549 |
549 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2408.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2408.2 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.220 |
|
|
|
2 |
O |
-0.038 |
|
|
|
3 |
N |
0.443 |
|
|
|
4 |
O |
-0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.821 |
0.295 |
0.000 |
1.845 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.590 |
-0.833 |
0.000 |
y |
-0.833 |
-20.419 |
0.000 |
z |
0.000 |
0.000 |
-18.961 |
|
Traceless |
| x | y | z |
x |
-1.900 |
-0.833 |
0.000 |
y |
-0.833 |
-0.143 |
0.000 |
z |
0.000 |
0.000 |
2.043 |
|
Polar |
3z2-r2 | 4.086 |
x2-y2 | -1.171 |
xy | -0.833 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.043 |
0.889 |
0.000 |
y |
0.889 |
3.323 |
0.000 |
z |
0.000 |
0.000 |
1.676 |
<r2> (average value of r
2) Å
2
<r2> |
64.026 |
(<r2>)1/2 |
8.002 |