Vibrational Frequencies calculated at HSEh1PBE/6-311G*
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' |
3419 |
3281 |
0.13 |
|
|
|
2 |
A' |
1376 |
1321 |
46.81 |
|
|
|
3 |
A' |
1044 |
1002 |
35.53 |
|
|
|
4 |
A' |
524 |
503 |
3.11 |
|
|
|
5 |
A" |
1515 |
1454 |
13.07 |
|
|
|
6 |
A" |
943 |
905 |
172.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4410.4 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 4232.2 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.035 |
|
|
|
2 |
H |
0.359 |
|
|
|
3 |
F |
-0.197 |
|
|
|
4 |
F |
-0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.744 |
1.058 |
0.000 |
2.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.325 |
-1.831 |
0.000 |
y |
-1.831 |
-15.238 |
0.000 |
z |
0.000 |
0.000 |
-17.069 |
|
Traceless |
| x | y | z |
x |
1.828 |
-1.831 |
0.000 |
y |
-1.831 |
0.459 |
0.000 |
z |
0.000 |
0.000 |
-2.287 |
|
Polar |
3z2-r2 | -4.575 |
x2-y2 | 0.913 |
xy | -1.831 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.228 |
-0.251 |
0.000 |
y |
-0.251 |
1.459 |
0.000 |
z |
0.000 |
0.000 |
2.128 |
<r2> (average value of r
2) Å
2
<r2> |
36.411 |
(<r2>)1/2 |
6.034 |