Vibrational Frequencies calculated at B1B95/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 |
A1 |
2330 |
2231 |
47.49 |
|
|
|
2 |
A1 |
1209 |
1158 |
314.10 |
|
|
|
3 |
A1 |
761 |
728 |
1.49 |
|
|
|
4 |
A1 |
490 |
469 |
14.35 |
|
|
|
5 |
E |
1121 |
1074 |
297.65 |
|
|
|
5 |
E |
1121 |
1073 |
297.61 |
|
|
|
6 |
E |
599 |
574 |
1.59 |
|
|
|
6 |
E |
599 |
573 |
1.61 |
|
|
|
7 |
E |
426 |
408 |
4.16 |
|
|
|
7 |
E |
426 |
408 |
4.16 |
|
|
|
8 |
E |
191 |
182 |
5.71 |
|
|
|
8 |
E |
190 |
182 |
5.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4730.6 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 4529.6 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 B1B95/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.099 |
|
|
|
2 |
C |
-0.317 |
|
|
|
3 |
N |
0.479 |
|
|
|
4 |
F |
-0.087 |
|
|
|
5 |
F |
-0.087 |
|
|
|
6 |
F |
-0.087 |
|
|
|
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 |
-0.356 |
0.356 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.494 |
0.000 |
0.000 |
y |
0.000 |
-32.494 |
0.000 |
z |
0.000 |
0.000 |
-37.994 |
|
Traceless |
| x | y | z |
x |
2.750 |
0.000 |
0.000 |
y |
0.000 |
2.750 |
0.000 |
z |
0.000 |
0.000 |
-5.501 |
|
Polar |
3z2-r2 | -11.001 |
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 |
2.895 |
0.000 |
0.000 |
y |
0.000 |
2.895 |
-0.000 |
z |
0.000 |
-0.000 |
5.009 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |