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 |
A |
1005 |
953 |
6.23 |
|
|
|
2 |
A |
876 |
831 |
9.45 |
|
|
|
3 |
A |
404 |
383 |
0.10 |
|
|
|
4 |
A |
170 |
161 |
0.46 |
|
|
|
5 |
B |
986 |
935 |
40.96 |
|
|
|
6 |
B |
506 |
480 |
5.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1973.9 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 1870.8 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 |
F |
-0.078 |
|
|
|
2 |
O |
0.078 |
|
|
|
3 |
O |
0.078 |
|
|
|
4 |
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 |
0.411 |
0.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.301 |
-0.312 |
0.000 |
y |
-0.312 |
-19.719 |
0.000 |
z |
0.000 |
0.000 |
-18.980 |
|
Traceless |
| x | y | z |
x |
0.048 |
-0.312 |
0.000 |
y |
-0.312 |
-0.579 |
0.000 |
z |
0.000 |
0.000 |
0.531 |
|
Polar |
3z2-r2 | 1.062 |
x2-y2 | 0.418 |
xy | -0.312 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.645 |
1.113 |
0.000 |
y |
1.113 |
2.622 |
0.000 |
z |
0.000 |
0.000 |
1.528 |
<r2> (average value of r
2) Å
2
<r2> |
68.936 |
(<r2>)1/2 |
8.303 |