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 |
1716 |
1554 |
1.04 |
|
|
|
2 |
A1 |
1046 |
948 |
29.91 |
|
|
|
3 |
A1 |
380 |
344 |
3.27 |
|
|
|
4 |
A2 |
571 |
517 |
0.00 |
|
|
|
5 |
B2 |
1088 |
985 |
65.90 |
|
|
|
6 |
B2 |
832 |
753 |
16.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2816.4 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 2550.5 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 |
F |
-0.220 |
-0.043 |
|
-0.039 |
2 |
N |
0.220 |
0.043 |
|
0.039 |
3 |
N |
0.220 |
0.043 |
|
0.039 |
4 |
F |
-0.220 |
-0.043 |
|
-0.039 |
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 |
0.380 |
0.380 |
CHELPG |
0.000 |
0.000 |
0.540 |
0.540 |
AIM |
|
|
|
|
ESP |
0.000 |
0.000 |
0.481 |
0.481 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.097 |
0.000 |
0.000 |
y |
0.000 |
-22.383 |
0.000 |
z |
0.000 |
0.000 |
-21.846 |
|
Traceless |
| x | y | z |
x |
3.018 |
0.000 |
0.000 |
y |
0.000 |
-1.912 |
0.000 |
z |
0.000 |
0.000 |
-1.106 |
|
Polar |
3z2-r2 | -2.211 |
x2-y2 | 3.286 |
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 |
0.766 |
0.000 |
0.000 |
y |
0.000 |
3.153 |
0.000 |
z |
0.000 |
0.000 |
2.112 |
<r2> (average value of r
2) Å
2
<r2> |
55.801 |
(<r2>)1/2 |
7.470 |