Vibrational Frequencies calculated at B1B95/6-31G*
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' |
1956 |
1857 |
192.86 |
8.71 |
0.25 |
0.40 |
2 |
A' |
869 |
825 |
199.96 |
4.19 |
0.36 |
0.53 |
3 |
A' |
595 |
565 |
80.26 |
7.17 |
0.43 |
0.60 |
Unscaled Zero Point Vibrational Energy (zpe) 1709.9 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 1623.2 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.273 |
|
|
|
2 |
N |
0.388 |
|
|
|
3 |
O |
-0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.706 |
0.600 |
0.000 |
0.926 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.079 |
-0.182 |
0.000 |
y |
-0.182 |
-15.380 |
0.000 |
z |
0.000 |
0.000 |
-13.964 |
|
Traceless |
| x | y | z |
x |
-1.407 |
-0.182 |
0.000 |
y |
-0.182 |
-0.359 |
0.000 |
z |
0.000 |
0.000 |
1.766 |
|
Polar |
3z2-r2 | 3.532 |
x2-y2 | -0.699 |
xy | -0.182 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.622 |
0.418 |
0.000 |
y |
0.418 |
1.538 |
0.000 |
z |
0.000 |
0.000 |
1.030 |
<r2> (average value of r
2) Å
2
<r2> |
31.882 |
(<r2>)1/2 |
5.646 |