Vibrational Frequencies calculated at wB97X-D/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 |
A' |
3162 |
3162 |
12.84 |
|
|
|
| 2 |
A' |
1520 |
1520 |
8.85 |
|
|
|
| 3 |
A' |
1227 |
1227 |
103.86 |
|
|
|
| 4 |
A' |
582 |
582 |
39.79 |
|
|
|
| 5 |
A" |
3315 |
3315 |
22.50 |
|
|
|
| 6 |
A" |
1205 |
1205 |
8.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5504.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5504.9 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/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.005 |
|
|
|
| 2 |
F |
-0.252 |
|
|
|
| 3 |
H |
0.124 |
|
|
|
| 4 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.400 |
1.226 |
0.000 |
1.290 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.958 |
-0.435 |
0.000 |
| y |
-0.435 |
-11.021 |
0.000 |
| z |
0.000 |
0.000 |
-10.344 |
|
| Traceless |
| | x | y | z |
| x |
-1.275 |
-0.435 |
0.000 |
| y |
-0.435 |
0.130 |
0.000 |
| z |
0.000 |
0.000 |
1.146 |
|
| Polar |
| 3z2-r2 | 2.292 |
| x2-y2 | -0.937 |
| xy | -0.435 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.067 |
-0.122 |
0.000 |
| y |
-0.122 |
1.910 |
0.000 |
| z |
0.000 |
0.000 |
1.853 |
<r2> (average value of r
2) Å
2
| <r2> |
18.087 |
| (<r2>)1/2 |
4.253 |