Vibrational Frequencies calculated at B3LYP/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' |
1522 |
1465 |
146.44 |
|
|
|
| 2 |
A' |
1049 |
1009 |
5.54 |
|
|
|
| 3 |
A' |
748 |
720 |
39.64 |
|
|
|
| 4 |
A' |
567 |
545 |
74.24 |
|
|
|
| 5 |
A' |
250 |
241 |
0.08 |
|
|
|
| 6 |
A" |
327 |
314 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2231.3 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 2146.5 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 B3LYP/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.093 |
|
|
|
| 2 |
O |
-0.058 |
|
|
|
| 3 |
N |
0.349 |
|
|
|
| 4 |
O |
-0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.803 |
-0.408 |
0.000 |
0.900 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.236 |
0.060 |
0.000 |
| y |
0.060 |
-21.322 |
0.000 |
| z |
0.000 |
0.000 |
-19.095 |
|
| Traceless |
| | x | y | z |
| x |
-0.028 |
0.060 |
0.000 |
| y |
0.060 |
-1.656 |
0.000 |
| z |
0.000 |
0.000 |
1.684 |
|
| Polar |
| 3z2-r2 | 3.368 |
| x2-y2 | 1.085 |
| xy | 0.060 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.956 |
0.536 |
0.000 |
| y |
0.536 |
3.038 |
0.000 |
| z |
0.000 |
0.000 |
0.659 |
<r2> (average value of r
2) Å
2
| <r2> |
60.492 |
| (<r2>)1/2 |
7.778 |