Vibrational Frequencies calculated at HF/3-21G
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' |
1759 |
1593 |
139.41 |
11.83 |
0.30 |
0.46 |
2 |
A' |
974 |
882 |
211.17 |
13.26 |
0.35 |
0.51 |
3 |
A' |
676 |
613 |
16.86 |
6.97 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 1704.3 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1543.4 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 HF/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.296 |
|
|
|
2 |
N |
0.570 |
|
|
|
3 |
O |
-0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.551 |
0.862 |
0.000 |
1.022 |
CHELPG |
0.534 |
0.998 |
0.000 |
1.132 |
AIM |
|
|
|
|
ESP |
0.548 |
0.996 |
0.000 |
1.137 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.328 |
-0.338 |
0.000 |
y |
-0.338 |
-15.710 |
0.000 |
z |
0.000 |
0.000 |
-13.839 |
|
Traceless |
| x | y | z |
x |
-2.553 |
-0.338 |
0.000 |
y |
-0.338 |
-0.127 |
0.000 |
z |
0.000 |
0.000 |
2.680 |
|
Polar |
3z2-r2 | 5.361 |
x2-y2 | -1.617 |
xy | -0.338 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.355 |
0.385 |
0.000 |
y |
0.385 |
1.121 |
0.000 |
z |
0.000 |
0.000 |
0.570 |
<r2> (average value of r
2) Å
2
<r2> |
32.240 |
(<r2>)1/2 |
5.678 |