Vibrational Frequencies calculated at wB97X-D/TZVP
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 |
1157 |
1105 |
14.22 |
|
|
|
2 |
A |
738 |
705 |
87.30 |
|
|
|
3 |
A |
500 |
477 |
15.58 |
|
|
|
4 |
A |
234 |
223 |
0.47 |
|
|
|
5 |
B |
802 |
766 |
158.22 |
|
|
|
6 |
B |
599 |
572 |
55.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2014.7 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 1924.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
F |
-0.149 |
|
|
|
2 |
O |
0.149 |
|
|
|
3 |
O |
0.149 |
|
|
|
4 |
F |
-0.149 |
|
|
|
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 |
1.077 |
1.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.117 |
-0.785 |
0.000 |
y |
-0.785 |
-21.651 |
0.000 |
z |
0.000 |
0.000 |
-19.641 |
|
Traceless |
| x | y | z |
x |
0.529 |
-0.785 |
0.000 |
y |
-0.785 |
-1.772 |
0.000 |
z |
0.000 |
0.000 |
1.243 |
|
Polar |
3z2-r2 | 2.485 |
x2-y2 | 1.534 |
xy | -0.785 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.036 |
1.095 |
0.000 |
y |
1.095 |
3.746 |
0.000 |
z |
0.000 |
0.000 |
2.264 |
<r2> (average value of r
2) Å
2
<r2> |
65.966 |
(<r2>)1/2 |
8.122 |