Vibrational Frequencies calculated at B3PW91/daug-cc-pVDZ
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' |
1961 |
1961 |
251.38 |
8.44 |
0.18 |
0.30 |
2 |
A' |
796 |
796 |
186.83 |
3.45 |
0.34 |
0.51 |
3 |
A' |
534 |
534 |
128.82 |
10.42 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 1645.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1645.2 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 B3PW91/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.190 |
|
|
|
2 |
N |
0.220 |
|
|
|
3 |
O |
-0.030 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.253 |
0.984 |
0.000 |
1.593 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.584 |
-0.379 |
0.000 |
y |
-0.379 |
-15.983 |
0.000 |
z |
0.000 |
0.000 |
-14.512 |
|
Traceless |
| x | y | z |
x |
-1.337 |
-0.379 |
0.000 |
y |
-0.379 |
-0.435 |
0.000 |
z |
0.000 |
0.000 |
1.772 |
|
Polar |
3z2-r2 | 3.544 |
x2-y2 | -0.601 |
xy | -0.379 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.378 |
0.608 |
0.000 |
y |
0.608 |
2.441 |
0.000 |
z |
0.000 |
0.000 |
1.749 |
<r2> (average value of r
2) Å
2
<r2> |
33.104 |
(<r2>)1/2 |
5.754 |