Vibrational Frequencies calculated at PBEPBE/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' |
3196 |
3150 |
7.64 |
|
|
|
2 |
A' |
1304 |
1286 |
37.04 |
|
|
|
3 |
A' |
973 |
959 |
25.15 |
|
|
|
4 |
A' |
467 |
461 |
1.82 |
|
|
|
5 |
A" |
1397 |
1377 |
17.33 |
|
|
|
6 |
A" |
850 |
838 |
156.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4093.6 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 4035.1 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.088 |
|
|
|
2 |
H |
0.346 |
|
|
|
3 |
F |
-0.217 |
|
|
|
4 |
F |
-0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.625 |
0.830 |
0.000 |
1.824 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.176 |
-1.690 |
0.000 |
y |
-1.690 |
-14.974 |
0.000 |
z |
0.000 |
0.000 |
-16.379 |
|
Traceless |
| x | y | z |
x |
1.501 |
-1.690 |
0.000 |
y |
-1.690 |
0.303 |
0.000 |
z |
0.000 |
0.000 |
-1.804 |
|
Polar |
3z2-r2 | -3.609 |
x2-y2 | 0.798 |
xy | -1.690 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.483 |
-0.262 |
0.000 |
y |
-0.262 |
1.587 |
0.000 |
z |
0.000 |
0.000 |
2.337 |
<r2> (average value of r
2) Å
2
<r2> |
37.544 |
(<r2>)1/2 |
6.127 |