Vibrational Frequencies calculated at B97D3/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' |
3302 |
3254 |
2.91 |
|
|
|
2 |
A' |
1576 |
1554 |
27.72 |
|
|
|
3 |
A' |
1241 |
1223 |
68.51 |
|
|
|
4 |
A' |
870 |
857 |
32.80 |
|
|
|
5 |
A" |
3411 |
3362 |
0.16 |
|
|
|
6 |
A" |
1292 |
1273 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5846.0 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 5761.8 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 B97D3/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.203 |
|
|
|
2 |
F |
-0.223 |
|
|
|
3 |
H |
0.213 |
|
|
|
4 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.958 |
1.539 |
0.000 |
2.490 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.934 |
1.959 |
0.000 |
y |
1.959 |
-11.602 |
0.000 |
z |
0.000 |
0.000 |
-9.857 |
|
Traceless |
| x | y | z |
x |
-1.204 |
1.959 |
0.000 |
y |
1.959 |
-0.707 |
0.000 |
z |
0.000 |
0.000 |
1.911 |
|
Polar |
3z2-r2 | 3.822 |
x2-y2 | -0.331 |
xy | 1.959 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.422 |
0.179 |
0.000 |
y |
0.179 |
2.098 |
0.000 |
z |
0.000 |
0.000 |
1.667 |
<r2> (average value of r
2) Å
2
<r2> |
18.988 |
(<r2>)1/2 |
4.357 |