Vibrational Frequencies calculated at B3LYP/CEP-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' |
1590 |
1540 |
182.02 |
|
|
|
| 2 |
A' |
878 |
850 |
23.89 |
|
|
|
| 3 |
A' |
753 |
729 |
46.73 |
|
|
|
| 4 |
A' |
465 |
450 |
66.24 |
|
|
|
| 5 |
A' |
210 |
204 |
0.76 |
|
|
|
| 6 |
A" |
369 |
357 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2132.6 cm
-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 2065.2 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 B3LYP/CEP-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
F |
-0.134 |
|
|
|
| 2 |
O |
0.020 |
|
|
|
| 3 |
N |
0.102 |
|
|
|
| 4 |
O |
0.012 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.938 |
-0.235 |
0.000 |
0.967 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.962 |
-0.290 |
0.000 |
| y |
-0.290 |
-22.822 |
0.000 |
| z |
0.000 |
0.000 |
-19.814 |
|
| Traceless |
| | x | y | z |
| x |
-0.644 |
-0.290 |
0.000 |
| y |
-0.290 |
-1.934 |
0.000 |
| z |
0.000 |
0.000 |
2.578 |
|
| Polar |
| 3z2-r2 | 5.155 |
| x2-y2 | 0.860 |
| xy | -0.290 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.898 |
0.781 |
0.000 |
| y |
0.781 |
3.602 |
0.000 |
| z |
0.000 |
0.000 |
0.898 |
<r2> (average value of r
2) Å
2
| <r2> |
51.743 |
| (<r2>)1/2 |
7.193 |