Vibrational Frequencies calculated at B97D3/daug-cc-pVTZ
| 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' |
1899 |
1899 |
257.87 |
8.77 |
0.20 |
0.33 |
| 2 |
A' |
752 |
752 |
148.87 |
3.72 |
0.28 |
0.44 |
| 3 |
A' |
490 |
490 |
97.76 |
10.64 |
0.28 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 1570.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1570.6 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/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.410 |
|
|
|
| 2 |
N |
0.593 |
|
|
|
| 3 |
O |
-0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
1.493 |
1.158 |
0.000 |
1.890 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.528 |
-0.429 |
0.000 |
| y |
-0.429 |
-15.934 |
0.000 |
| z |
0.000 |
0.000 |
-14.500 |
|
| Traceless |
| | x | y | z |
| x |
-1.312 |
-0.429 |
0.000 |
| y |
-0.429 |
-0.420 |
0.000 |
| z |
0.000 |
0.000 |
1.731 |
|
| Polar |
| 3z2-r2 | 3.463 |
| x2-y2 | -0.594 |
| xy | -0.429 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.549 |
0.744 |
0.000 |
| y |
0.744 |
2.671 |
0.000 |
| z |
0.000 |
0.000 |
1.835 |
<r2> (average value of r
2) Å
2
| <r2> |
34.246 |
| (<r2>)1/2 |
5.852 |