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 |
1236 |
1126 |
36.10 |
13.31 |
0.03 |
0.07 |
2 |
A1 |
771 |
702 |
5.78 |
3.00 |
0.16 |
0.28 |
3 |
E |
1201 |
1094 |
230.09 |
6.28 |
0.75 |
0.86 |
3 |
E |
1201 |
1094 |
230.09 |
6.28 |
0.75 |
0.86 |
4 |
E |
593 |
540 |
0.15 |
1.17 |
0.75 |
0.86 |
4 |
E |
593 |
540 |
0.15 |
1.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2797.6 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 2546.9 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 |
0.682 |
|
|
|
2 |
F |
-0.227 |
|
|
|
3 |
F |
-0.227 |
|
|
|
4 |
F |
-0.227 |
|
|
|
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 |
0.230 |
0.230 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.165 |
0.000 |
0.000 |
y |
0.000 |
-20.165 |
0.000 |
z |
0.000 |
0.000 |
-20.023 |
|
Traceless |
| x | y | z |
x |
-0.071 |
0.000 |
0.000 |
y |
0.000 |
-0.071 |
0.000 |
z |
0.000 |
0.000 |
0.142 |
|
Polar |
3z2-r2 | 0.284 |
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 |
2.577 |
0.000 |
0.000 |
y |
0.000 |
2.577 |
0.000 |
z |
0.000 |
0.000 |
1.863 |
<r2> (average value of r
2) Å
2
<r2> |
52.653 |
(<r2>)1/2 |
7.256 |