Vibrational Frequencies calculated at wB97X-D/3-21G
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 |
1618 |
1618 |
0.00 |
|
|
|
2 |
A1 |
730 |
730 |
0.00 |
|
|
|
3 |
A1 |
388 |
388 |
0.00 |
|
|
|
4 |
B1 |
154 |
154 |
0.00 |
|
|
|
5 |
B2 |
2223 |
2223 |
878.52 |
|
|
|
6 |
B2 |
1065 |
1065 |
375.91 |
|
|
|
7 |
B2 |
565 |
565 |
22.26 |
|
|
|
8 |
E |
1303 |
1303 |
240.10 |
|
|
|
8 |
E |
1303 |
1303 |
240.10 |
|
|
|
9 |
E |
710 |
710 |
53.19 |
|
|
|
9 |
E |
710 |
710 |
53.19 |
|
|
|
10 |
E |
559 |
559 |
3.12 |
|
|
|
10 |
E |
559 |
559 |
3.12 |
|
|
|
11 |
E |
89 |
89 |
0.05 |
|
|
|
11 |
E |
89 |
89 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6033.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6033.6 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 wB97X-D/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.031 |
|
|
|
2 |
C |
0.480 |
|
|
|
3 |
C |
0.480 |
|
|
|
4 |
F |
-0.247 |
|
|
|
5 |
F |
-0.247 |
|
|
|
6 |
F |
-0.247 |
|
|
|
7 |
F |
-0.247 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.777 |
0.000 |
0.000 |
y |
0.000 |
-35.777 |
0.000 |
z |
0.000 |
0.000 |
-38.519 |
|
Traceless |
| x | y | z |
x |
1.371 |
0.000 |
0.000 |
y |
0.000 |
1.371 |
0.000 |
z |
0.000 |
0.000 |
-2.742 |
|
Polar |
3z2-r2 | -5.484 |
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 |
2.200 |
0.000 |
0.000 |
y |
0.000 |
2.200 |
0.000 |
z |
0.000 |
0.000 |
7.827 |
<r2> (average value of r
2) Å
2
<r2> |
240.813 |
(<r2>)1/2 |
15.518 |