Vibrational Frequencies calculated at HF/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 |
A1 |
1086 |
983 |
35.74 |
22.22 |
0.00 |
0.01 |
2 |
A1 |
628 |
569 |
15.88 |
3.65 |
0.47 |
0.64 |
3 |
E |
1135 |
1028 |
101.78 |
11.38 |
0.75 |
0.86 |
3 |
E |
1135 |
1028 |
101.78 |
11.38 |
0.75 |
0.86 |
4 |
E |
483 |
438 |
2.73 |
2.49 |
0.75 |
0.86 |
4 |
E |
483 |
438 |
2.73 |
2.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2474.9 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 2241.3 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.653 |
|
|
|
2 |
F |
-0.218 |
|
|
|
3 |
F |
-0.218 |
|
|
|
4 |
F |
-0.218 |
|
|
|
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 |
0.439 |
0.439 |
CHELPG |
0.000 |
-0.007 |
0.481 |
0.481 |
AIM |
|
|
|
|
ESP |
0.004 |
0.006 |
0.439 |
0.439 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.388 |
0.000 |
0.000 |
y |
0.000 |
-20.388 |
0.000 |
z |
0.000 |
0.000 |
-19.556 |
|
Traceless |
| x | y | z |
x |
-0.416 |
0.000 |
0.000 |
y |
0.000 |
-0.416 |
0.000 |
z |
0.000 |
0.000 |
0.832 |
|
Polar |
3z2-r2 | 1.664 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.984 |
0.000 |
0.000 |
y |
0.000 |
1.984 |
0.000 |
z |
0.000 |
0.000 |
0.731 |
<r2> (average value of r
2) Å
2
<r2> |
57.249 |
(<r2>)1/2 |
7.566 |