Vibrational Frequencies calculated at wB97X-D/TZVP
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' |
3457 |
3301 |
0.10 |
|
|
|
2 |
A' |
1634 |
1560 |
33.15 |
|
|
|
3 |
A' |
1245 |
1189 |
89.25 |
|
|
|
4 |
A' |
980 |
936 |
35.89 |
|
|
|
5 |
A" |
3561 |
3401 |
1.14 |
|
|
|
6 |
A" |
1355 |
1294 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6115.7 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 5840.5 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 wB97X-D/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.222 |
|
|
|
2 |
F |
-0.218 |
|
|
|
3 |
H |
0.220 |
|
|
|
4 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.977 |
1.544 |
0.000 |
2.508 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.922 |
1.994 |
0.000 |
y |
1.994 |
-11.552 |
0.000 |
z |
0.000 |
0.000 |
-9.711 |
|
Traceless |
| x | y | z |
x |
-1.290 |
1.994 |
0.000 |
y |
1.994 |
-0.735 |
0.000 |
z |
0.000 |
0.000 |
2.025 |
|
Polar |
3z2-r2 | 4.051 |
x2-y2 | -0.370 |
xy | 1.994 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.349 |
0.168 |
0.000 |
y |
0.168 |
2.000 |
0.000 |
z |
0.000 |
0.000 |
1.595 |
<r2> (average value of r
2) Å
2
<r2> |
18.506 |
(<r2>)1/2 |
4.302 |