Vibrational Frequencies calculated at HF/aug-cc-pVTZ
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 |
1543 |
1405 |
241.80 |
|
|
|
2 |
A1 |
1054 |
959 |
246.42 |
|
|
|
3 |
A1 |
773 |
704 |
1.36 |
|
|
|
4 |
B1 |
920 |
838 |
25.68 |
|
|
|
5 |
B2 |
1947 |
1772 |
963.04 |
|
|
|
6 |
B2 |
707 |
643 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3471.4 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 3160.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.057 |
|
|
|
2 |
F |
-0.208 |
|
|
|
3 |
O |
-0.424 |
|
|
|
4 |
O |
-0.424 |
|
|
|
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 |
0.519 |
0.519 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.150 |
0.000 |
0.000 |
y |
0.000 |
-23.122 |
0.000 |
z |
0.000 |
0.000 |
-21.751 |
|
Traceless |
| x | y | z |
x |
3.287 |
0.000 |
0.000 |
y |
0.000 |
-2.671 |
0.000 |
z |
0.000 |
0.000 |
-0.616 |
|
Polar |
3z2-r2 | -1.231 |
x2-y2 | 3.972 |
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 |
1.868 |
0.000 |
0.000 |
y |
0.000 |
3.953 |
0.000 |
z |
0.000 |
0.000 |
2.966 |
<r2> (average value of r
2) Å
2
<r2> |
50.125 |
(<r2>)1/2 |
7.080 |