Vibrational Frequencies calculated at TPSSh/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 |
A' |
3245 |
3122 |
4.52 |
|
|
|
2 |
A' |
1267 |
1219 |
47.49 |
|
|
|
3 |
A' |
893 |
859 |
22.38 |
|
|
|
4 |
A' |
418 |
402 |
3.95 |
|
|
|
5 |
A" |
1365 |
1313 |
21.40 |
|
|
|
6 |
A" |
820 |
789 |
113.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4004.3 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3852.5 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 TPSSh/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.102 |
|
|
|
2 |
H |
0.368 |
|
|
|
3 |
F |
-0.235 |
|
|
|
4 |
F |
-0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.003 |
1.255 |
0.000 |
2.364 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
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 |
1.132 |
-0.300 |
0.000 |
y |
-0.300 |
1.464 |
0.000 |
z |
0.000 |
0.000 |
2.423 |
<r2> (average value of r
2) Å
2
<r2> |
39.723 |
(<r2>)1/2 |
6.303 |