Vibrational Frequencies calculated at wB97X-D/6-311G*
| 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' |
3790 |
3790 |
24.85 |
48.68 |
0.37 |
0.54 |
| 2 |
A' |
1475 |
1475 |
52.86 |
6.58 |
0.73 |
0.85 |
| 3 |
A' |
1008 |
1008 |
7.92 |
11.64 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 3136.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3136.7 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.280 |
|
|
|
| 2 |
H |
0.430 |
|
|
|
| 3 |
F |
-0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.966 |
0.948 |
0.000 |
2.183 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-8.823 |
-1.796 |
0.000 |
| y |
-1.796 |
-10.037 |
0.000 |
| z |
0.000 |
0.000 |
-11.040 |
|
| Traceless |
| | x | y | z |
| x |
1.716 |
-1.796 |
0.000 |
| y |
-1.796 |
-0.106 |
0.000 |
| z |
0.000 |
0.000 |
-1.610 |
|
| Polar |
| 3z2-r2 | -3.220 |
| x2-y2 | 1.214 |
| xy | -1.796 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.917 |
-0.164 |
0.000 |
| y |
-0.164 |
1.662 |
0.000 |
| z |
0.000 |
0.000 |
0.484 |
<r2> (average value of r
2) Å
2
| <r2> |
16.272 |
| (<r2>)1/2 |
4.034 |