Vibrational Frequencies calculated at B3LYPultrafine/6-311G*
| 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' |
1790 |
1730 |
210.01 |
|
|
|
| 2 |
A' |
922 |
891 |
4.72 |
|
|
|
| 3 |
A' |
797 |
770 |
92.46 |
|
|
|
| 4 |
A' |
330 |
319 |
61.75 |
|
|
|
| 5 |
A' |
191 |
185 |
20.83 |
|
|
|
| 6 |
A" |
428 |
413 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2229.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2154.0 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 B3LYPultrafine/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.137 |
|
|
|
| 2 |
O |
-0.007 |
|
|
|
| 3 |
N |
0.264 |
|
|
|
| 4 |
O |
-0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.736 |
-0.053 |
0.000 |
0.738 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.216 |
-0.276 |
0.000 |
| y |
-0.276 |
-21.820 |
0.000 |
| z |
0.000 |
0.000 |
-19.518 |
|
| Traceless |
| | x | y | z |
| x |
-0.546 |
-0.276 |
0.000 |
| y |
-0.276 |
-1.453 |
0.000 |
| z |
0.000 |
0.000 |
2.000 |
|
| Polar |
| 3z2-r2 | 4.000 |
| x2-y2 | 0.605 |
| xy | -0.276 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.460 |
0.609 |
0.000 |
| y |
0.609 |
3.156 |
0.000 |
| z |
0.000 |
0.000 |
1.105 |
<r2> (average value of r
2) Å
2
| <r2> |
58.886 |
| (<r2>)1/2 |
7.674 |