Vibrational Frequencies calculated at B97D3/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1142 |
1123 |
0.00 |
|
|
|
2 |
Ag |
920 |
905 |
0.00 |
|
|
|
3 |
Ag |
539 |
530 |
0.00 |
|
|
|
4 |
Au |
311 |
306 |
2.10 |
|
|
|
5 |
Bu |
960 |
944 |
107.39 |
|
|
|
6 |
Bu |
349 |
343 |
6.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2111.1 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 2075.2 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.129 |
|
|
|
2 |
N |
0.129 |
|
|
|
3 |
N |
0.129 |
|
|
|
4 |
F |
-0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.366 |
-0.245 |
0.000 |
y |
-0.245 |
-20.995 |
0.000 |
z |
0.000 |
0.000 |
-19.092 |
|
Traceless |
| x | y | z |
x |
-1.323 |
-0.245 |
0.000 |
y |
-0.245 |
-0.765 |
0.000 |
z |
0.000 |
0.000 |
2.088 |
|
Polar |
3z2-r2 | 4.176 |
x2-y2 | -0.372 |
xy | -0.245 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.178 |
1.104 |
0.000 |
y |
1.104 |
3.889 |
0.000 |
z |
0.000 |
0.000 |
0.712 |
<r2> (average value of r
2) Å
2
<r2> |
72.415 |
(<r2>)1/2 |
8.510 |