Vibrational Frequencies calculated at B97D3/6-31G**
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 |
3058 |
3058 |
63.07 |
68.78 |
0.23 |
0.37 |
2 |
A1 |
1113 |
1113 |
97.25 |
4.28 |
0.01 |
0.01 |
3 |
A1 |
674 |
674 |
10.18 |
1.98 |
0.42 |
0.59 |
4 |
E |
1384 |
1384 |
69.88 |
4.53 |
0.75 |
0.86 |
4 |
E |
1384 |
1384 |
69.87 |
4.53 |
0.75 |
0.86 |
5 |
E |
1133 |
1133 |
249.66 |
3.00 |
0.75 |
0.86 |
5 |
E |
1133 |
1133 |
249.63 |
3.00 |
0.75 |
0.86 |
6 |
E |
482 |
482 |
1.70 |
1.25 |
0.75 |
0.86 |
6 |
E |
482 |
482 |
1.70 |
1.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5421.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5421.6 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.652 |
|
|
|
2 |
H |
0.092 |
|
|
|
3 |
F |
-0.248 |
|
|
|
4 |
F |
-0.248 |
|
|
|
5 |
F |
-0.248 |
|
|
|
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 |
1.366 |
1.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.209 |
0.000 |
0.000 |
y |
0.000 |
-21.209 |
0.000 |
z |
0.000 |
0.000 |
-18.190 |
|
Traceless |
| x | y | z |
x |
-1.510 |
0.000 |
0.000 |
y |
0.000 |
-1.510 |
0.000 |
z |
0.000 |
0.000 |
3.019 |
|
Polar |
3z2-r2 | 6.039 |
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 |
2.109 |
0.000 |
0.000 |
y |
0.000 |
2.109 |
0.000 |
z |
0.000 |
0.000 |
2.007 |
<r2> (average value of r
2) Å
2
<r2> |
59.192 |
(<r2>)1/2 |
7.694 |