Vibrational Frequencies calculated at BLYP/6-31G
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 |
1215 |
1205 |
163.54 |
|
|
|
2 |
A1 |
777 |
771 |
139.10 |
|
|
|
3 |
A1 |
529 |
525 |
17.43 |
|
|
|
4 |
B1 |
637 |
632 |
6.29 |
|
|
|
5 |
B2 |
1621 |
1609 |
243.98 |
|
|
|
6 |
B2 |
464 |
460 |
2.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2621.4 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2601.5 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.450 |
|
|
|
2 |
F |
-0.175 |
|
|
|
3 |
O |
-0.138 |
|
|
|
4 |
O |
-0.138 |
|
|
|
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 |
-0.768 |
0.768 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.303 |
0.000 |
0.000 |
y |
0.000 |
-22.732 |
0.000 |
z |
0.000 |
0.000 |
-21.943 |
|
Traceless |
| x | y | z |
x |
3.034 |
0.000 |
0.000 |
y |
0.000 |
-2.109 |
0.000 |
z |
0.000 |
0.000 |
-0.925 |
|
Polar |
3z2-r2 | -1.851 |
x2-y2 | 3.429 |
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 |
0.835 |
0.000 |
0.000 |
y |
0.000 |
3.583 |
0.000 |
z |
0.000 |
0.000 |
3.094 |
<r2> (average value of r
2) Å
2
<r2> |
58.639 |
(<r2>)1/2 |
7.658 |