Vibrational Frequencies calculated at B3LYP/SDD
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 |
2320 |
2230 |
43.51 |
|
|
|
2 |
A1 |
1187 |
1141 |
307.97 |
|
|
|
3 |
A1 |
742 |
713 |
0.73 |
|
|
|
4 |
A1 |
490 |
471 |
13.83 |
|
|
|
5 |
E |
1079 |
1037 |
298.43 |
|
|
|
5 |
E |
1079 |
1037 |
298.44 |
|
|
|
6 |
E |
605 |
582 |
1.03 |
|
|
|
6 |
E |
605 |
582 |
1.03 |
|
|
|
7 |
E |
422 |
406 |
4.11 |
|
|
|
7 |
E |
422 |
406 |
4.11 |
|
|
|
8 |
E |
196 |
188 |
5.45 |
|
|
|
8 |
E |
196 |
188 |
5.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4671.2 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 4490.4 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 B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.523 |
|
|
|
2 |
C |
-0.117 |
|
|
|
3 |
N |
0.078 |
|
|
|
4 |
F |
-0.161 |
|
|
|
5 |
F |
-0.161 |
|
|
|
6 |
F |
-0.161 |
|
|
|
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 |
-0.259 |
0.259 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.491 |
0.000 |
0.000 |
y |
0.000 |
-32.491 |
0.000 |
z |
0.000 |
0.000 |
-37.774 |
|
Traceless |
| x | y | z |
x |
2.642 |
0.000 |
0.000 |
y |
0.000 |
2.642 |
0.000 |
z |
0.000 |
0.000 |
-5.284 |
|
Polar |
3z2-r2 | -10.567 |
x2-y2 | 0.000 |
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 |
2.869 |
0.000 |
0.000 |
y |
0.000 |
2.869 |
0.000 |
z |
0.000 |
0.000 |
5.130 |
<r2> (average value of r
2) Å
2
<r2> |
131.877 |
(<r2>)1/2 |
11.484 |