Vibrational Frequencies calculated at wB97X-D/SDD
| 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' |
3195 |
3195 |
14.85 |
|
|
|
| 2 |
A' |
1468 |
1468 |
1.49 |
|
|
|
| 3 |
A' |
1112 |
1112 |
100.56 |
|
|
|
| 4 |
A' |
393 |
393 |
103.63 |
|
|
|
| 5 |
A" |
3378 |
3378 |
12.38 |
|
|
|
| 6 |
A" |
1141 |
1141 |
5.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5343.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5343.1 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/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.177 |
|
|
|
| 2 |
F |
-0.244 |
|
|
|
| 3 |
H |
0.210 |
|
|
|
| 4 |
H |
0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.387 |
1.936 |
0.000 |
1.975 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.450 |
-0.395 |
0.000 |
| y |
-0.395 |
-11.354 |
0.000 |
| z |
0.000 |
0.000 |
-10.134 |
|
| Traceless |
| | x | y | z |
| x |
-1.706 |
-0.395 |
0.000 |
| y |
-0.395 |
-0.062 |
0.000 |
| z |
0.000 |
0.000 |
1.769 |
|
| Polar |
| 3z2-r2 | 3.538 |
| x2-y2 | -1.096 |
| xy | -0.395 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.955 |
-0.048 |
0.000 |
| y |
-0.048 |
1.895 |
0.000 |
| z |
0.000 |
0.000 |
1.496 |
<r2> (average value of r
2) Å
2
| <r2> |
18.867 |
| (<r2>)1/2 |
4.344 |