Vibrational Frequencies calculated at B3LYPultrafine/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1230 |
1193 |
111.38 |
5.68 |
0.26 |
0.41 |
2 |
A1 |
661 |
641 |
2.88 |
1.59 |
0.51 |
0.68 |
3 |
B2 |
1126 |
1092 |
348.87 |
4.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1508.2 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 1463.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.156 |
|
|
|
2 |
F |
-0.078 |
|
|
|
3 |
F |
-0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.629 |
0.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.953 |
0.000 |
0.000 |
y |
0.000 |
-15.573 |
0.000 |
z |
0.000 |
0.000 |
-16.692 |
|
Traceless |
| x | y | z |
x |
2.180 |
0.000 |
0.000 |
y |
0.000 |
-0.251 |
0.000 |
z |
0.000 |
0.000 |
-1.929 |
|
Polar |
3z2-r2 | -3.858 |
x2-y2 | 1.620 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.425 |
0.000 |
0.000 |
y |
0.000 |
2.153 |
0.000 |
z |
0.000 |
0.000 |
1.450 |
<r2> (average value of r
2) Å
2
<r2> |
31.892 |
(<r2>)1/2 |
5.647 |