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 |
1218 |
1103 |
470.57 |
|
|
|
2 |
A1 |
856 |
775 |
9.24 |
|
|
|
3 |
A1 |
562 |
509 |
3.80 |
|
|
|
4 |
E |
1123 |
1017 |
259.52 |
|
|
|
4 |
E |
1123 |
1017 |
259.52 |
|
|
|
5 |
E |
597 |
541 |
7.42 |
|
|
|
5 |
E |
597 |
541 |
7.42 |
|
|
|
6 |
E |
408 |
370 |
0.66 |
|
|
|
6 |
E |
408 |
370 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3445.3 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 3120.1 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 |
0.879 |
0.910 |
|
0.857 |
2 |
O |
-0.371 |
-0.428 |
|
-0.409 |
3 |
F |
-0.169 |
-0.161 |
|
-0.149 |
4 |
F |
-0.169 |
-0.161 |
|
-0.149 |
5 |
F |
-0.169 |
-0.161 |
|
-0.150 |
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 |
-1.000 |
1.000 |
CHELPG |
0.000 |
-0.002 |
-0.996 |
0.996 |
AIM |
|
|
|
|
ESP |
0.001 |
0.004 |
-0.996 |
0.996 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.029 |
0.000 |
0.000 |
y |
0.000 |
2.029 |
0.000 |
z |
0.000 |
0.000 |
2.583 |
<r2> (average value of r
2) Å
2
<r2> |
81.151 |
(<r2>)1/2 |
9.008 |